Basic information
- Standard SMILES
CC12CCC(O)CC1=CCC1C2CCC2(C)C(C(=O)CO)CCC12- InChIKey
MOIQRAOBRXUWGN-UHFFFAOYSA-N- Molecular formula
- C21H32O3
- Average molar mass
- 332.5 g/mol
- Monoisotopic mass
- 332.23514488
Overview
See also: 21-Hydroxypregnenolone (annotation moved to).
Names & identifiers
- Preferred name
- 3,21-Dihydroxypregn-5-en-20-one
- IUPAC
- 2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
Names & synonyms
3,21-Dihydroxypregn-5-en-20-oneOprea1_642453SCHEMBL29070801DTXSID00862569PD102036DB-041323NS0011618817-alpha-20-alpha-dihydroxy-4-pregnen-3-one
Database identifiers
- PubChem CID
- 440705
- DTXSID
DTXSID00862569
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 567
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-Hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is a known human metabolite of pregnenolone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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