(2alpha,5alpha)-2-Bromo-5-methylcholestan-3-one
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Basic information
- CAS
2102-31-0- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)CC(=O)[C@H](Br)C[C@]4(C)[C@H]3CC[C@]12C- InChIKey
VJESLMVYXPLTHU-MVJJLJOTSA-N- Molecular formula
- C28H47BrO
- Average molar mass
- 479.6 g/mol
- Monoisotopic mass
- 478.28103
Names & identifiers
- Preferred name
- (2alpha,5alpha)-2-Bromo-5-methylcholestan-3-one
- IUPAC
- (2R,5S,8S,9S,10R,13R,14S,17R)-2-bromo-5,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
- English name
- 2-BROMO-17-(1,5-DIMETHYLHEXYL)-5,10,13-TRIMETHYLPERHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE
- Molecular formula
- C28H47BrO
- Molecular weight
- 479.58
Names & synonyms
2102-31-0(2alpha,5alpha)-2-Bromo-5-methylcholestan-3-one(2R,5S,8S,9S,10R,13R,14S,17R)-2-bromo-5,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one5alpha-Cholestan-3-one, 2alpha-bromo-5-methyl- (7CI,8CI)2-bromo-17-(1,5-dimethylhexyl)-5,10,13-trimethylperhydrocyclopenta[a]phenanthren-3-oneDTXSID307250172alpha-Bromo-5-methyl-5alpha-cholestan-3-one5α-Cholestan-3-one, 2α-bromo-5-methyl- (7CI,8CI)
Database identifiers
- CAS
2102-31-0- PubChem CID
- 57375701
- DTXSID
DTXSID30725017
Properties
Computed structural propertiesFilling in
- XLogP
- 10.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 657
Physicochemical properties
- Melting point
- 147 · 147-149 °C
- Boiling point
- 503.042 · 503.042±33.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.103 · 1.103±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
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Compound notes
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