Estradiol-7alpha-butyric acid
4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butanoic acid
Also Known As: Estradiol-7alpha-butyric acid|Estradiol-7?-butyric Acid|4-[3,17-Dihydroxyestra-1(10),2,4-trien-7-yl]butanoic acid|3,17beta-Dihydroxy-1,3,5(10)-estratriene-7alpha-butanoic acid|4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butanoic acid|4-[3,17beta-Dihydroxyestra-1(10),2,4-trien-7alpha-yl]butanoic acid|Estra-1,3,5(10)-triene-7-butanoicacid, 3,17-dihydroxy-, (7a,17b)- (9CI)|4-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]butanoic acid
| Molecular Formula | C22H30O4 |
|---|---|
| Molecular Weight | 358.21442 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 358.21442 |
| Monoisotopic Mass | 358.21442 |
| Heavy Atoms | 26 |
| Complexity | 534.0 |
Chemical Identifiers
| CAS Number | 55592-40-0 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCC(=O)O |
| InChIKey | CREQPSVLNJPFSL-HHZNEMGLSA-N |
Product Overview
Estradiol-7alpha-butyric acid (CAS 55592-40-0), with molecular formula C22H30O4 and molecular weight 358.21442 g/mol. IUPAC: 4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butanoic acid.
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