(8xi,9xi,10xi,13xi,14xi,17xi,20xi)-6-Oxo-5alpha-cholestan-3beta-yl acetate
Basic information
- CAS
1256-83-3- Standard SMILES
CC(=O)O[C@H]1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(=O)[C@H]2C1- InChIKey
QGGRDHGCNNAWIE-KUGUQYSOSA-N- Molecular formula
- C29H48O3
- Average molar mass
- 444.7 g/mol
- Monoisotopic mass
- 444.36034539
Names & identifiers
- Preferred name
- (8xi,9xi,10xi,13xi,14xi,17xi,20xi)-6-Oxo-5alpha-cholestan-3beta-yl acetate
- IUPAC
- [(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
6-Oxocholestan-3-yl acetateDTXSID60925184(8xi,9xi,10xi,13xi,14xi,17xi,20xi)-6-Oxo-5alpha-cholestan-3beta-yl acetate
Database identifiers
- CAS
1256-83-3- PubChem CID
- 14748
- DTXSID
DTXSID60925184
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 713
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Compound notes
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