Basic information
- Standard SMILES
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(CC#N)[C@@H](C(C)=O)CC[C@@H]32)C1- InChIKey
OUIXRXDRZKBBLO-RFNBTVPHSA-N- Molecular formula
- C24H35NO3
- Average molar mass
- 385.5 g/mol
Names & identifiers
- Preferred name
- (3alpha,5alpha)-3-(Acetyloxy)-20-oxo-pregnane-18-carbonitrile
- IUPAC
- [(3R,5S,8R,9S,10S,13R,14S,17S)-17-acetyl-13-(cyanomethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
SCHEMBL2985318OUIXRXDRZKBBLO-RFNBTVPHSA-N(3alpha,5alpha)-3-(Acetyloxy)-20-oxo-pregnane-18-carbonitrile
Database identifiers
- PubChem CID
- 11246136
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 708
Related reactions
2 records
Compound notes
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