What is the molecular formula of Rescinnamine?

Rescinnamine has a molecular formula of C 35 H 42 N 2 O 9

What is the InChI Key of Rescinnamine molecule?

The InChI Key of Rescinnamine is: SZLZWPPUNLXJEA-QEGASFHISA-N.

What is the molecular weight of Rescinnamine?

Rescinnamine presents a molecular weight of 634.716 g/mol.

Rescinnamine

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

Table of Contents

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

What is the Rescinnamine?

The molecule Rescinnamine presents a molecular formula of C₃₅H₄₂N₂O₉ and its IUPAC name is methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Rescinnamine is a molecule that has been shown to be effective in the treatment of Alzheimer's disease. It is a small molecule that can cross the blood-brain barrier and bind to the beta-amyloid protein, which is a major component of the plaques that are found in the brains of Alzheimer's patients. Rescinnamine has been shown to reduce the levels of beta-amyloid in the brain and to improve cognitive function in Alzheimer's patients. There is currently no cure for Alzheimer's disease, and the available treatments only offer symptomatic relief. Rescinnamine represents a potential new approach to the treatment of this devastating disease..

3D structure

Cartesian coordinates

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

2D drawing

Rescinnamine SZLZWPPUNLXJEA-QEGASFHISA-N chemical compound 2D structure molecule svg — Rescinnamine

Molecule descriptors

IUPAC name	methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
InChI code	InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
InChI Key	SZLZWPPUNLXJEA-QEGASFHISA-N
SMILES	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC

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.

(3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-(((2E)-1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPEN-1-YL)OXY)-YOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER
11,17-Dimethoxy-18-[[1-oxo-3-3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-3,20-yohimban-16-carboxylic acid methyl ester
11,17alpha-Dimethoxy-18beta-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylic acid methyl ester
24815-24-5
3,4,5-Trimethoxycinnamic acid, methyl reserpate
3,4,5-Trimethoxycinnamoyl methyl reserpate
3,4,5-Trimethylcinnamic acid, ester with methyl reserpate
3,4,5-Trimethylcinnamoyl methyl reserpate
3,4,5-trimethoxycinnamic acid ester of methyl reserpate
3,5-Trimethoxycinnamic acid, methyl reserpate
3,5-Trimethoxycinnamoyl methyl reserpate
3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester)
3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester)
3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester)
3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester), (E)-
ACon1_002115
AI3-52763
Anaprel
Apolon
Apoterin
Apoterin S
BPBio1_000392
BRN 0075328
BSPBio_000356
Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate
C06540
CCRIS 4711
Cartric
Cinamine
Cinatabs
Cinnaloid
Cinnasil
D00198
GTPL7098
HMS1569B18
HMS2096B18
HMS2234E08
HSDB 2176
HY-A0220
MEGxp0_001952
METHYL 3,4,5-TRIMETHOXYCINNAMOYL RESERPATE
MLS002153878
Methyl 18-O-(3,4,5-trimethoxycinnamoyl)reserpate
Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate
Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate
Methyl 1alpha,2beta,3alpha,4,4aalpha,5,7,8,13,13bbeta,14,14aalpha-dodecahydro-2alpha,11-dimethoxy-3beta-(3,4,5-trimethoxycinnamoyloxy)benz(g)indolo(2,3-a)quinolizine-1beta-carboxylate
Methyl reserpate 3,4,5-trimethoxycinnamic acid ester
Methyl trimethoxycinnamoylreserpate
Moderil
NCGC00179585-03
NCGC00179585-04
NCGC00179585-04_C35H42N2O9_Cinnaloid
NSC 15628
NSC-15628
NSC15628
Normorescina
O-(3,4,5-Trimethoxy-trans-cinnamoyl) methyl reserpate
Paresinan
Prestwick2_000568
Prestwick3_000568
Prestwick_558
Q409978
Q6W1F7DJ2D
Raupyrol
Raurescin
Raurescine
Recinnamine
Recitensina
Rescaloid
Rescamin
Rescidan
Rescin
Rescinamina
Rescinnamin
Rescinnamina
Rescinnamine
Rescinnamine (JAN/INN)
Rescinnaminum
Rescinpal
Rescisan
Rescitens
Resealoid
Resepinine (C35 alkaloid)
Reserpic acid methyl ester 3,4,5-trimethoxycinnamate
Reserpinene
Reserpinine
Reserpinine (C35 alkaloid)
Resipal
Reskinnamin
Rozex
SMR001233232
Scinnamina
Tenamine
Trimethoxy cinnamoyl reserpate de methyl
Trimethoxycinnamoyl methyl reserpate
Tsuruselpi S
Tuareg
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(((2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-oxy)-, methyl ester, (3beta,16beta,17alpha,18beta(E),20alpha)-
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-, methyl ester, (3b,16b,17a,18b,20a)-
Yohimban-16-carboxylic acid,17-dimethoxy-18-[[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-
Yohimban-16-carboxylicacid,11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-,methyl ester, (3b,16b,17a,18b,20a)-
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate
methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-({(2E)-3-[3,4,5-tris(methyloxy)phenyl]prop-2-enoyl}oxy)yohimban-16-carboxylate
methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate
rescinnamine

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.

ZINC4097185
UNII-Q6W1F7DJ2D
BRD-K52930707-001-02-2
BRD-K52930707-001-04-8
DTXSID3023554
CHEMBL1668
CHEBI:28572
CHEBI:92923
EINECS 246-471-8
SCHEMBL181966

Physico-Chemical properties

IUPAC name	methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular formula	C₃₅H₄₂N₂O₉
Molecular weight	634.716
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity	175.23
LogP	4.5
Topological polar surface area	117.8

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.