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Basic information
- CAS
67069-27-6- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
WOUWWZYKGYDVMI-PHFNMVBRSA-N- Molecular formula
- C21H32O3
- Average molar mass
- 332.5 g/mol
- Monoisotopic mass
- 332.23514488
Names & identifiers
- Preferred name
- 12alpha-Hydroxy-5beta-pregnane-3,20-dione
- IUPAC
- (5R,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
12alpha-Hydroxy-5beta-pregnane-3,20-dione67069-27-612-hydroxypregnane-3,20-dione(5R,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-oneCHEBI:79885DTXSID70986105NSC58789NSC-5878912a-hydroxy-5b-pregnan-3,20-dioneQ27149034
Database identifiers
- CAS
67069-27-6- PubChem CID
- 246161
- DTXSID
DTXSID70986105- ChEBI
CHEBI:79885- Nikkaji
- J2.794.297K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 569
Related reactions
0 records
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Compound notes
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