Etiocholenic acid
Basic information
- CAS
10325-79-8- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O- InChIKey
MGMOLZNAUACBCR-WQBJWTDHSA-N- Molecular formula
- C20H30O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.21949481
Overview
RN given refers to (3 beta,17 beta)-isomer
Names & identifiers
- Preferred name
- Etiocholenic acid
- IUPAC
- (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
- English name
- Etienic acid
- Molecular formula
- C20H30O3
- Molecular weight
- 318.45
Names & synonyms
Etiocholenic acid10325-79-83-Hydroxy-5-androstene-17-carboxylic acidRefChem:139248(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acidAndrost-5-ene-17-carboxylicacid, 3-hydroxy-, (3b,17b)-NSC 119154Finasteride Impurity N50SCHEMBL6336415CHEMBL1088421AKOS015955510
Show more names
3β-Hydroxy-5-etienic acidEtienic acidImpurities in Apterex 27Impurities in Apterex 333-BETA-HYDROXY-5-ETIENIC ACID3β-Hydroxyetio-5-cholenic acid3β-Hydroxy-5-Etiocholenic Acid3-BETA-HYDROXYETIO-5-CHOLENIC ACID3-BETA-HYDROXY-5-ETIOCHOLENIC ACID5-Androsten-3β-ol-17β-carboxylic acid
F578461Androst-5-ene-17-carboxylic acid, 3-hydroxy-, (3beta,17beta)-(3S,8S,10R,13S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 553
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 280 · 280-281 °C
- Boiling point
- 478.7 · 478.7±45.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 4.79 · 4.79±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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