Estradiol cypionate

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

What is the Estradiol cypionate?

The molecule Estradiol cypionate presents a molecular formula of C26H36O3 and its IUPAC name is [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

Estradiol cypionate is a synthetic, injected form of the hormone estrogen. It is used to treat symptoms of menopause, such as hot flashes and vaginal dryness. It can also be used to prevent osteoporosis in postmenopausal women. Estradiol cypionate is also used in hormone therapy for transgender women..

3D structure

Cartesian coordinates

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

2D drawing

 

Estradiol cypionate UOACKFBJUYNSLK-XRKIENNPSA-N chemical compound 2D structure molecule svg
Estradiol cypionate

 

Molecule descriptors

 
IUPAC name[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
InChI codeInChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
InChI KeyUOACKFBJUYNSLK-XRKIENNPSA-N
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1

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.

  • (17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 17.beta.-cyclopentanepropanoate
  • (17?)-3-Hydroxyestra-1,3,5(10)-trien-17-yl 3-cyclopentylpropanoate
  • (17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl 3-cyclopentylpropanoate
  • (1S,11S,14S,15S,10R)-5-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]hepta deca-2,4,6-trien-14-yl 3-cyclopentylpropanoate
  • (8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl 3-cyclopentylpropanoate
  • .BETA.-ESTRADIOL 17-CYPIONATE
  • 17.beta.-Estradiol 17-cyclopentylpropionate
  • 17.beta.-Estradiol cyclopentanepropionate
  • 17.beta.-Estradiol cyclopentylpropionate
  • 17.beta.-Estradiol cypionate
  • 17.beta.-[(3-Cyclopentylpropanoyl)oxy]estra-1,3,5(10)-trien-3-ol
  • 17beta-Estradiol 17-cyclopentylpropionate
  • 17beta-Estradiol 17-cypionate
  • 313-06-4
  • 313D064
  • 7E1DV054LO
  • BCP11930
  • BRN 3171075
  • CCG-268613
  • CS-4691
  • Cyclopentanepropionic acid, 17-ester with estradiol
  • Cyclopentanepropionic acid, 3-hydroxyestra-1,3,5(10)-trien-17.beta.-yl ester
  • Cyclopentanepropionic acid, 3-hydroxyestra-1,3,5(10)-trien-17beta-yl ester
  • D04063
  • DB13954
  • DEPO-TESTADIOL COMPONENT ESTRADIOL CYPIONATE
  • DSSTox_CID_2999
  • DSSTox_GSID_22999
  • DSSTox_RID_76824
  • Dep-Estro
  • Depestro
  • Depo-Estradiol
  • Depo-estradiol cyclopentylpropionate
  • Depoestra
  • Depoestradiol
  • Depoestradiol cypionate
  • Depofemin
  • E. Ionate P.A.
  • E0875
  • ESTRADIOL CYPIONATE COMPONENT OF DEPO-TESTADIOL
  • ESTRADIOL CYPIONATE COMPONENT OF LUNELLE
  • ESTRADIOL-17-CYCLOPENTANEPROPIONATE
  • Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate
  • Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclopentanepropanoate
  • Estra-1,3,5(10)-triene-3,17-diol(17b)-, 17-cyclopentanepropanoate
  • Estra-1,3,5(10)-triene-3,17-diol, (17.beta.)-, 17-cyclopentanepropanoate
  • Estra-1,3,5(10)-triene-3,17-diol, (17beta)-, 17-cyclopentanepropanoate
  • Estra-1,3,5(10)-triene-3,17beta-diol 17-(cyclopentanepropionate)
  • Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate
  • Estra-1,5(10)-triene-3,17-diol, (17.beta.)-, 17-cyclopentanepropanoate
  • Estradep
  • Estradiol (cypionate)
  • Estradiol 17-cyclopentanepropionate
  • Estradiol 17-cyclopentylpropionate
  • Estradiol 17-cypionate
  • Estradiol 17.beta.-cyclopentanepropanoate
  • Estradiol 17.beta.-cyclopentanepropionate
  • Estradiol 17.beta.-cyclopentylpropionate
  • Estradiol 17.beta.-cylopentylpropionate
  • Estradiol 17.beta.-cypionate
  • Estradiol 17beta-cyclopentanepropionate
  • Estradiol 17beta-cyclopentylpropionate
  • Estradiol 17beta-cylopentylpropionate
  • Estradiol 17beta-cypionate
  • Estradiol Cypionate salt
  • Estradiol cipionate
  • Estradiol cyclopentylpropionate
  • Estradiol cypionate
  • Estradiol, 17-cyclopentanepropionate
  • Estrapo
  • Estro-Depo
  • Femogen CYP
  • HMS2234K11
  • HY-B1100
  • KS-5296
  • LUNELLE COMPONENT ESTRADIOL CYPIONATE
  • MFCD00056558
  • MLS000069763
  • MLS001074891
  • NCGC00013034-01
  • NCGC00166134-01
  • NCGC00166134-02
  • NCGC00166134-03
  • NCGC00255333-01
  • NCI60_002938
  • NSC 3354
  • NSC-3354
  • NSC3354
  • Neoginon Depositum
  • Pertradiol
  • Q5401760
  • SMR000058700
  • W-106910
  • [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
  • beta-Estradiol 17-Cyclopentylpropionate
  • beta-Estradiol 17-cypionate
  • depGynogen
  • estradiol cypionate
  • estradiol-cypionate
  • s4046

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3876078
  • CAS-313-06-4
  • UNII-7E1DV054LO
  • AKOS015895730
  • DTXSID4022999
  • CHEMBL1200973
  • CHEBI:34745
  • Tox21_110003
  • Tox21_112331
  • Tox21_301818
  • Tox21_112331_1
  • EINECS 206-237-8
  • SCHEMBL41551

Physico-Chemical properties

IUPAC name[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
Molecular formulaC26H36O3
Molecular weight396.562
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity117.49
LogP6.1
Topological polar surface area46.5

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

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow 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(Kow) (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.