2-hydroxy-1-[(17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Basic information
- Standard SMILES
CC12CCC(O)CC1=CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CO- InChIKey
HAFVWTUQBYRPOB-QGGNSXJXSA-N- Molecular formula
- C21H32O5
- Average molar mass
- 364.5 g/mol
- Monoisotopic mass
- 364.22497412
Overview
11b,17a,21-Trihydroxypreg-nenolone is a 21-hydroxy steroid.
Names & identifiers
- Preferred name
- 2-hydroxy-1-[(17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
- IUPAC
- 2-hydroxy-1-[(17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Names & synonyms
11b,17a,21-Trihydroxypreg-nenoloneCHEBI:171954DTXSID801344023AKOS0244196432-hydroxy-1-[(17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone3-BETA,11-BETA,17-ALPHA,21-TETRAHYDROXYPREGN-5-EN-20-ONE
Database identifiers
- PubChem CID
- 440708
- DTXSID
DTXSID801344023- ChEBI
CHEBI:171954
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 644
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite Pathways11-beta-hydroxylase deficiency (CYP11B1)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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