What is the molecular formula of Estriol?

Estriol has a molecular formula of C 18 H 24 O 3

What is the InChI Key of Estriol molecule?

The InChI Key of Estriol is: PROQIPRRNZUXQM-ZXXIGWHRSA-N.

What is the molecular weight of Estriol?

Estriol presents a molecular weight of 288.381 g/mol.

Estriol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Estriol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is Estriol?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is the Estriol?

The molecule Estriol presents a molecular formula of C₁₈H₂₄O₃ and its IUPAC name is (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Estriol is a molecule that belongs to the class of compounds known as estrogens. It is a naturally occurring hormone produced by the ovaries, placenta, and adrenal glands, and is present in higher levels during pregnancy. Estriol is structurally similar to the other two major estrogens in the body, estradiol and estrone, and has a similar biological activity..

Estriol is used in a number of medical and non-medical applications. In medicine, it is used as a hormone replacement therapy in women who have low estrogen levels due to menopause, surgical removal of the ovaries, or other conditions. It is available in a variety of formulations, including oral tablets, transdermal patches, and vaginal creams and rings..

Estriol is also used in the production of certain medications, including conjugated estrogens, which are used to treat menopausal symptoms and prevent osteoporosis (a condition that weakens the bones). It is also used in the production of certain veterinary medications, such as estrogens for the treatment of estrogen-responsive conditions in animals..

In non-medical applications, estriol is sometimes marketed as a dietary supplement and is claimed to have a variety of health benefits, including reducing hot flashes and improving skin, hair, and nails. However, there is limited scientific evidence to support these claims and estriol is not approved by regulatory agencies for the treatment of any medical condition..

Estriol can have side effects, including nausea, vomiting, bloating, breast tenderness, and changes in mood and behavior. It can also increase the risk of certain health problems, such as blood clots, heart attack, stroke, and breast cancer. It is important to discuss the risks and benefits of estriol with a healthcare provider before starting treatment..

Summary

From all the above, this molecule is a molecule that is a naturally occurring estrogen hormone produced by the ovaries, placenta, and adrenal glands. It is used in a number of medical and non-medical applications, including hormone replacement therapy and the production of certain medications and veterinary products. Estriol can have side effects and may increase the risk of certain health problems, and it is important to discuss the risks and benefits with a healthcare provider before starting treatment..

3D structure

Cartesian coordinates

Geometry of Estriol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Estriol PROQIPRRNZUXQM-ZXXIGWHRSA-N chemical compound 2D structure molecule svg — Estriol

Molecule descriptors

IUPAC name	(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
InChI code	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChI Key	PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

(13S,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
(16.alpha.,17.beta.)-Estra-1,3,5(10)-triene-3,16,17-triol
(16.alpha.,17.beta.)-Oestra-1,3,5(10)-triene-3,16,17-triol
(16.alpha.,3,5(10)-triene-3,16,17-triol
(16A,17B)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL
(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol
(16alpha,17beta)-Oestra-1,3,5(10)-triene-3,16,17-triol
(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol
(8R,13S,16R,17R)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16, 17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
(8R,9S,13S,14S,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
(9beta,13alpha,16beta,17beta)-estra-1(10),2,4-triene-3,16,17-triol
(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acidt-butyl ester
003E691
1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
1,3,5(10)-Estratrien-3,16.alpha.,17.beta.-triol
1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
1,3,5(10)-Estratriene-3,16.alpha.,17.beta.-triol
1,3,5(10)-Estratriene-3,16alpha,17beta-Triol
1,3,5-ESTRATRIENE-3B,16A,17B-TRIOL
1,3,5-Estratriene-3.beta.,16-.alpha.,17-.beta.-triol
1,3,5-Estratriene-3beta,16alpha,17beta-triol
1,3,5-Oestratriene-3-.beta.,16.alpha.,17.beta.-triol
1,3,5-Oestratriene-3beta,16alpha,17beta-triol
1,5(10)-Estratriene-3,16.alpha., 17.beta.-triol
1,5(10)-Estratriene-3,16.alpha.,17.beta.-triol
1,5-Estratriene-3.beta.,16-.alpha.,17-.beta.-triol
1,5-Oestratriene-3-.beta.,16.alpha.,17.beta.-triol
13.BETA.-METHYL-1,3,5(10)-GONATRIENE-3,16.ALPHA.,17.BETA.-TRIOL
1306-04-3
13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triol
16-Hydroxyestradiol
16-alpha,17-beta-Estriol
16-alpha,17-beta-Oestriol
16-alpha-Hydroxyestradiol
16-alpha-Hydroxyoestradiol
16.alpha.,17.beta.-Estriol
16.alpha.,17.beta.-Oestriol
16.alpha.-Estriol
16.alpha.-Hydroxy-17.beta.-estradiol
16.alpha.-Hydroxyestradiol
16.alpha.-Hydroxyoestradiol
16a,17b-Estriol
16a-Estriol
16a-Hydroxyestradiol
16alpha,17beta-Estriol
16alpha,17beta-Oestriol
16alpha-Hydroxy-17beta-estradiol
16alpha-Hydroxyestradiol
16alpha-Hydroxyoestradiol
3,16-.alpha.,17-.beta.-Oestriol
3,16-.alpha.,17-.beta.-Trihydroxyoestra-1,3,5(10)-triene
3,16-alpha,17-beta-Estriol
3,16-alpha,17-beta-Oestriol
3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-estratriene
3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-oestratriene
3,16-alpha,17-beta-Trihydroxyestra-1,3,5(10)-triene
3,16-alpha,17-beta-Trihydroxyoestra-1,3,5(10)-triene
3,16.alpha.,17.beta.-Estriol
3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-estratriene
3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-oestratriene
3,16.alpha.,17.beta.-Trihydroxy-1,3,5(10)-estratriene
3,16.alpha.,17.beta.-Trihydroxyestra-1,3,5(10)-triene
3,16a,17b-Estriol
3,16a,17b-Trihydroxyestra-1,3,5(10)-triene
3,16alpha,17beta-Estriol
3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene
3,16alpha,17beta-Trihydroxy-delta-1,3,5-oestratriene
3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-triene
3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene
3,17.beta.-Estriol
3,17.beta.-Trihydroxy-.delta.-1,3,5-estratriene
3,17.beta.-Trihydroxy-.delta.-1,3,5-oestratriene
3,17.beta.-Trihydroxy-1,3,5(10)-estratriene
3,17.beta.-Trihydroxyestra-1,3,5(10)-triene
50-27-1
6EC6F23B-A991-4606-8BC7-146D915DAB31
A 13610
AB00514045
AB00514045-08
AB00514045-09
AB00514045_10
AS-13735
Aacifemine
B1507
BCP0726000219
BCP23357
BCP9000661
BDBM50410506
BIDD:ER0124
BPBio1_001290
BRN 2508172
BSPBio_001172
C05141
CCG-221096
CCRIS 284
Colpogyn
Chlorapatite
D00185
DB04573
DSSTox_CID_2366
DSSTox_GSID_22366
DSSTox_RID_76559
Destriol
Deuslon A
Deuslon-A
E0218
Epitope ID:140131
Estra-1,3,5(10)-trien-3,16.alpha.,17.beta.-triol
Estra-1,3,5(10)-trien-3,16alpha,17beta-triol
Estra-1,3,5(10)-triene-3,16,17-triol
Estra-1,3,5(10)-triene-3,16,17-triol, (16.alpha.,17.beta.)-
Estra-1,3,5(10)-triene-3,16,17-triol, (16a,17b)-
Estra-1,3,5(10)-triene-3,16,17-triol, (16alpha,17beta)-
Estra-1,3,5(10)-triene-3,16-.alpha., l7-.beta.-triol
Estra-1,3,5(10)-triene-3,16.alpha.,17.beta.-triol
Estra-1,3,5(10)-triene-3,16a,17b-triol
Estra-1,3,5(10)-triene-3,16alpha,17beta-triol
Estra-1,5(10)-trien-3,16.alpha., 17.beta.-triol
Estra-1,5(10)-trien-3,16.alpha.,17.beta.-triol
Estra-1,5(10)-triene-3,16,17-triol, (16.alpha.,17.beta.)-
Estra-1,5(10)-triene-3,16.alpha., 17.beta.-triol
Estra-1,5(10)-triene-3,16.alpha.,17.beta.-triol
Estratriol
Estriel
Estriol
Estriol (JP17/USP)
Estriol 1.0 mg/ml in Methanol
Estriol, meets USP testing specifications
Estriol, unconjugated
Estriolo
FB33469R8E
FD12050
Folicular hormone
Follicular hormone hydrate
GTPL2821
Gynaesan
Gynasan
HMS1571K14
HMS2090E20
HMS2098K14
HMS2234A18
HMS3715K14
HMS3884P19
HSDB 3590
HY-B0412
Hemostyptanon
Holin
Holin V
Hormomed
Hormonin
Incurin
Klimax E
Klimoral
LMST02010003
MFCD00003691
MLS000069812
NCGC00166111-01
NCGC00166111-02
NCGC00179277-01
NCGC00255193-01
NCGC00274080-01
NSC 12169
NSC-12169
NSC12169
OE3
Oestra-1,3,5(10)-triene-3,16-alpha,17-beta-triol
Oestra-1,3,5(10)-triene-3,16.alpha., 17.beta.-triol
Oestra-1,3,5(10)-triene-3,16alpha,17beta-triol
Oestra-1,5(10)-triene-3,16.alpha., 17.beta.-triol
Oestra-1,5(10)-triene-3,16.alpha.,17.beta.-triol
Oestratriol
Oestriol
Oestriolum
Orestin
Orgastyptin
Ortho-Gynest
Overstin
Ovesterin
Ovestin
Ovestinon
Ovestrion
Ovo-vinces
Prestwick0_001096
Prestwick1_001096
Prestwick2_001096
Prestwick3_001096
Q-201072
Q409721
SMP1_000122
SMR000059210
SR-01000721851
SR-01000721851-3
SR-01000721851-4
Stiptanon
Synapause
Theelol
Thulol
Tridestrin
Trihydroxyestrin
Trihydroxyoestrin
Trimesta
Triodurin
Triovex
WLN: L E5 B666TTT&J E1 FQ GQ OQ
estra-1(10),2,4-triene-3,16,17-triol, (16alpha,17beta)-
estriol
oestriol.
s2466

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

ZINC3815418
CAS-50-27-1
UNII-FB33469R8E
AKOS015894926
BRD-K17016787-001-03-5
BRD-K17016787-001-16-7
DTXSID9022366
CHEMBL193482
CHEBI:27974
Tox21_112320
Tox21_301604
Tox21_112320_1
EINECS 200-022-2
SPBio_003056
SCHEMBL78033

Physico-Chemical properties

IUPAC name	(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Molecular formula	C₁₈H₂₄O₃
Molecular weight	288.381
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity	82.19
LogP	2.6
Topological polar surface area	60.7

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.