3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate
[(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] benzoate
Also Known As: Equilenin, benzoate|equileninbenzoate|Equilenin benzoate|3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate|3-09-00-00769 (Beilstein Handbook Reference)|3-(Benzoyloxy)estra-1,3,5,7,9-penten-17-one|17-Oxoestra-1(10),2,4,6,8-pentaen-3-yl benzoate|Estra-1,3,5,7,9-pentaen-17-one, 3-(benzoyloxy)-|(3aS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl benzoate|[(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] benzoate
| Molecular Formula | C25H22O3 |
|---|---|
| Molecular Weight | 370.1569 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 370.1569 |
| Monoisotopic Mass | 370.1569 |
| Heavy Atoms | 28 |
| Complexity | 621.0 |
Chemical Identifiers
| CAS Number | 604-58-0 |
|---|---|
| SMILES | C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5 |
| InChIKey | VVFAWJYXSMMTEE-DHLKQENFSA-N |
Product Overview
3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate (CAS 604-58-0), with molecular formula C25H22O3 and molecular weight 370.1569 g/mol. IUPAC: [(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] benzoate.