6-Azacholest-4-en-3-ol-7-one
Basic information
- CAS
111300-81-3- Standard SMILES
CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3C(=O)NC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
PXMSFBUTEONYPF-IIXLLSPNSA-N- Molecular formula
- C26H43NO2
- Average molar mass
- 401.6 g/mol
- Monoisotopic mass
- 401.32937961
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6-Azacholest-4-en-3-ol-7-one
- IUPAC
- (1R,3aS,3bS,7S,9aR,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-4-one
- English name
- 6-azacholest-4-en-3-ol-7-one
- Molecular formula
- C26H43NO2
- Molecular weight
- 401.63
Names & synonyms
6-Azacholesterol6-Azacholest-4-en-3-ol-7-one111300-81-3RefChem:104230DTXSID30912102(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-Dimethyl-1-(6-methylheptan-2-yl)-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridine-4,7-diol9a,11a-Dimethyl-1-(6-methylheptan-2-yl)-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[i]phenanthridine-4,7-diol4H-Cyclopenta[i]phenanthridin-4-one, 1-[(1R)-1,5-dimethylhexyl]-1,2,3,3a,3b,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-7-hydroxy-9a,11a-dimethyl-, (1R,3aS,3bS,7S,9aR,9bS,11aR)-
Database identifiers
- CAS
111300-81-3- PubChem CID
- 196648
- DTXSID
DTXSID30912102
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 670
Physicochemical properties
- Boiling point
- 558.257 · 558.257±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.058 · 1.058±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.774 · 13.774±0.70(predicted)
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Compound notes
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