6,6-Difluorocholestanol
Basic information
- CAS
111300-80-2- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)(F)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
GCSYTTZVUJTCEY-VDOHLUMYSA-N- Molecular formula
- C27H46F2O
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.35167241
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6,6-Difluorocholestanol
- IUPAC
- (3S,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
- English name
- 6,6-difluorocholestanol
- Molecular formula
- C27H46F2O
- Molecular weight
- 424.65
Names & synonyms
6,6-Difluorocholestanol111300-80-2RefChem:103759(3S,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol6,6-Difluoro-5alpha-cholestan-3beta-ol6,6-Difluorocholestan-3-olDTXSID709121016,6-Difluoro-5α-cholestan-3β-olCholestan-3-ol, 6,6-difluoro-, (3β,5α)- (9CI)
Database identifiers
- CAS
111300-80-2- PubChem CID
- 196647
- DTXSID
DTXSID70912101- Nikkaji
- J429.029A
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 618
Physicochemical properties
- Melting point
- 122 °C · 122 °C
- Boiling point
- 475 · 475.0±35.0 °C(Predicted)
- Density
- 1.03 · 1.03±0.1 g/cm3(Predicted)
- pka
- 14.46 · 14.46±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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