Basic information
- CAS
111300-79-9- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3(F)F- InChIKey
XRKOSUXXQLHKFI-GVGILINXSA-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
- 7,7-Difluorocholestanol
- IUPAC
- (3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
- English name
- 7,7-difluorocholestanol
- Molecular formula
- C27H46F2O
- Molecular weight
- 424.65
Names & synonyms
7,7-Difluorocholestanol111300-79-9RefChem:105526(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol7-difluoro-cholestanol7,7-Difluoro-5alpha-cholestan-3beta-ol7,7-Difluorocholestan-3-olDTXSID109121007,7-Difluoro-5α-cholestan-3β-olCholestan-3-ol, 7,7-difluoro-, (3β,5α)- (9CI)
Database identifiers
- CAS
111300-79-9- PubChem CID
- 196646
- DTXSID
DTXSID10912100- Nikkaji
- J429.030E
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
- Boiling point
- 475.022 · 475.022±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.038 · 1.038±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.665 · 14.665±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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