3-Oxo-4-pregnene-20-carboxylic acid
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
Also Known As: Progesterone Impurity 42|20-carboxy-pregna-4-en-3-one|3-oxo-4-pregnene-20-carboxylic acid|3-O-P-20-CA|3-oxopregn-4-ene-20-carboxylic acid|3-Oxo-pregna-4-ene-20-carboxylic acid|3-oxo-4-pregnene-20beta-carboxylic acid|J3.369.430J|2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]propanoic acid|2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
| Molecular Formula | C22H32O3 |
|---|---|
| Molecular Weight | 344.23514 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 344.23514 |
| Monoisotopic Mass | 344.23514 |
| Heavy Atoms | 25 |
| Complexity | 635.0 |
Chemical Identifiers
| CAS Number | 57740-10-0 |
|---|---|
| SMILES | CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O |
| InChIKey | QETBTXOVEBTJQH-VJFOQZSSSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Oxo-4-pregnene-20-carboxylic acid (CAS 57740-10-0), with molecular formula C22H32O3 and molecular weight 344.23514 g/mol. IUPAC: 2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.