Basic information
- CAS
1452-34-2- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](Br)C[C@]4(C)[C@H]3CC[C@]12C- InChIKey
DHZKAQAKUFROMZ-RRFIWRICSA-N- Molecular formula
- C27H45BrO
- Average molar mass
- 465.5 g/mol
- Monoisotopic mass
- 464.26537816
Names & identifiers
- Preferred name
- 2alpha-Bromo-5alpha-cholestan-3-one
- IUPAC
- (2R,5S,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
2alpha-bromo-5alpha-cholestan-3-one1452-34-2(2R,5S,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-oneSCHEMBL2436628DTXSID90275801DHZKAQAKUFROMZ-RRFIWRICSA-NNSC11919NSC-11919Cholestan-3-one, (2.alpha.,5.alpha.)-(2I+/-,5I+/-)-2-Bromocholestan-3-one5.alpha.-Cholestan-3-one, 2.alpha.-bromo-
Database identifiers
- CAS
1452-34-2- PubChem CID
- 223857
- DTXSID
DTXSID90275801- Nikkaji
- J1.228.389J
Properties
Computed structural properties
- XLogP
- 9.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 614
Related reactions
1 records
Compound notes
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