Basic information
- Standard SMILES
C#CC[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C- InChIKey
NRUMWCZNKAPFSG-SJNPBBMOSA-N- Molecular formula
- C29H32O3
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.23514488
Names & identifiers
- Preferred name
- 11beta-(4-Acetylphenyl)-17alpha-hydroxy-17-(2-propinyl)14beta-estra-4,9-dien-3-one
- IUPAC
- (8S,11R,13S,14R,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-2-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
NRUMWCZNKAPFSG-SJNPBBMOSA-N11beta-(4-Acetylphenyl)-17alpha-hydroxy-17-(2-propinyl)14beta-estra-4,9-dien-3-one
Database identifiers
- PubChem CID
- 14623402
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 937
Related reactions
1 records
Compound notes
Loading…