7,12-Dihydroxyandrosta-1,4-diene-3,17-dione
Basic information
- CAS
70608-75-2- Standard SMILES
C[C@@]12C(=O)CC[C@H]1[C@@H]1[C@H](O)CC3=CC(=O)C=C[C@]3(C)[C@H]1C[C@H]2O- InChIKey
BWQVWSWLOMBYLM-USYVIYLSSA-N- Molecular formula
- C19H24O4
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.16745924
Overview
major metabolite from microbial degradation of cholic acid; structure given in first source
Names & identifiers
- Preferred name
- 7,12-Dihydroxyandrosta-1,4-diene-3,17-dione
- IUPAC
- (7R,8R,9S,10R,12R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
- English name
- 7,12-dihydroxyandrosta-1,4-diene-3,17-dione
- Molecular formula
- C19H24O4
- Molecular weight
- 316.39
Names & synonyms
7,12-Dihydroxyandrosta-1,4-diene-3,17-dione70608-75-2DTXSID50990821RefChem:105450DTXCID1014179107 alpha,12 beta-dihydroxyandrosta-1,4-diene-3,17-dione(7 alpha,12 beta)-7,12-dihydroxyandrosta-1,4-diene-3,17-dione7alpha,12beta-Dihydroxyandrosta-1,4-diene-3,17-dione(7R,8R,9S,10R,12R,13R,14S)-7,12-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dioneSCHEMBL10871058(7alpha,12beta)-7,12-Dihydroxyandrosta-1,4-diene-3,17-dioneAndrosta-1,4-diene-3,17-dione, 7,12-dihydroxy-, (7α,12β)-
Database identifiers
- CAS
70608-75-2- PubChem CID
- 194352
- DTXSID
DTXSID50990821- Nikkaji
- J3.313.087B
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 648
Physicochemical properties
- Melting point
- 245 · 245-246 °C
- Boiling point
- 526.898 · 526.898±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.29 · 1.290±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.103 · 14.103±0.70(predicted)
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Compound notes
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