Basic information
- CAS
3949-50-6- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](C(=O)O)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C- InChIKey
PPBLYMALQBCVFW-AWBYLZBESA-N- Molecular formula
- C26H42O3
- Average molar mass
- 402.6 g/mol
Names & identifiers
- Preferred name
- (1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
- IUPAC
- (1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
- English name
- (10α)-B-Nor-1-oxo-5,6-secocholest-2-en-6-oic acid
- Molecular formula
- C26H42O3
- Molecular weight
- 402.61
Names & synonyms
(10α)-B-Nor-1-oxo-5,6-secocholest-2-en-6-oic acid1H-Indene-4-carboxylic acid, 1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-5-[(1R)-1-methyl-2-oxo-3-cyclohexen-1-yl]-, (1R,3aS,4S,5S,7aR)-
Database identifiers
- CAS
3949-50-6- Nikkaji
- J120.838A
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 650
Physicochemical properties
- Boiling point
- 521 · 521.0±49.0 °C(Predicted)
- Density
- 1.029 · 1.029±0.06 g/cm3(Predicted)
- pka
- 4.52 · 4.52±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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