2-Hydroxycholest-4-en-3-one
Basic information
- CAS
64599-57-1- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(O)C[C@]4(C)[C@H]3CC[C@]12C- InChIKey
NFZDPXCPUNTQJE-VRBLRQQGSA-N- Molecular formula
- C27H44O2
- Average molar mass
- 400.6 g/mol
- Monoisotopic mass
- 400.33413064
Names & identifiers
- Preferred name
- 2-Hydroxycholest-4-en-3-one
- IUPAC
- (8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
2-Hydroxycholest-4-en-3-oneSCHEMBL3024632DTXSID00130988764599-57-1
Database identifiers
- CAS
64599-57-1- PubChem CID
- 22940944
- DTXSID
DTXSID001309887
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 663
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Compound notes
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