[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(2-bromoacetyl)-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
75886-29-2- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1- InChIKey
IBHPLFBELZHLNV-QTLDOONUSA-N- Molecular formula
- C23H35BrO3
- Average molar mass
- 439.4 g/mol
- Monoisotopic mass
- 438.17696
Names & identifiers
- Preferred name
- [(3S,5S,8R,9S,10S,13S,14S,17S)-17-(2-bromoacetyl)-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
- [(3S,5S,8R,9S,10S,13S,14S,17S)-17-(2-bromoacetyl)-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
NSC8278175886-29-2NSC-82781
Database identifiers
- CAS
75886-29-2- PubChem CID
- 256240
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 619
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Compound notes
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