[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Basic information
- CAS
91534-10-0- Standard SMILES
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCO)CC[C@@H]32)C1- InChIKey
BJMMOAWENMPSPT-SQOAKQCISA-N- Molecular formula
- C27H44O5
- Average molar mass
- 448.6 g/mol
- Monoisotopic mass
- 448.3188745
Names & identifiers
- Preferred name
- [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- IUPAC
- [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
NSC9756NSC-975691534-10-0
Database identifiers
- CAS
91534-10-0- PubChem CID
- 222828
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 721
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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