12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione
(8R,9S,10R,12R,13S,14S,17S)-17-acetyl-12-(chloromethyl)-12-hydroxy-10,13-dimethyl-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
Also Known As: 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione|J2.790.722I|12-(Chloromethyl)-12-hydroxypregn-4-ene-3,20-dione|12|A-(chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione|12alpha-(Chloromethyl)-12-hydroxypregna-4-ene-3,20-dione|(12beta)-12-(chloromethyl)-12-hydroxypregn-4-ene-3,20-dione|12alpha-(Chloromethyl)-12beta-hydroxypregn-4-ene-3,20-dione|(8R,9S,10R,12R,13S,14S,17S)-17-acetyl-12-(chloromethyl)-12-hydroxy-10,13-dimethyl-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one|(1S,3aS,3bR,9aR,9bS,11R,11aS)-1-acetyl-11-(chloromethyl)-11-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
| Molecular Formula | C22H31ClO3 |
|---|---|
| Molecular Weight | 378.19617 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 378.19617 |
| Monoisotopic Mass | 378.19617 |
| Heavy Atoms | 26 |
| Complexity | 685.0 |
Chemical Identifiers
| CAS Number | 7331-21-7 |
|---|---|
| SMILES | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)(CCl)O)C |
| InChIKey | LSUMZADQUYYJTQ-VUIPWDCGSA-N |
Product Overview
12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione (CAS 7331-21-7), with molecular formula C22H31ClO3 and molecular weight 378.19617 g/mol. IUPAC: (8R,9S,10R,12R,13S,14S,17S)-17-acetyl-12-(chloromethyl)-12-hydroxy-10,13-dimethyl-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.