Digitoxigenin hemisuccinate
4-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Also Known As: Digitoxigenin hemisuccinate|AY-17,611|3-[(3-Carboxypropanoyl)oxy]-14-hydroxycard-20(22)-enolide|4-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid|Card-20(22)-enolide, 3-(3-carboxy-1-oxopropoxy)-14-hydroxy-, (3beta,5beta)-|(14xi)-3beta-[(3-Carboxypropanoyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide
| Molecular Formula | C27H38O7 |
|---|---|
| Molecular Weight | 474.26175 g/mol |
| LogP | 4.02 |
| Topological Polar Surface Area | 110.13 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 474.26175 |
| Monoisotopic Mass | 474.26175 |
| Heavy Atoms | 34 |
| Complexity | 910.65466 |
Chemical Identifiers
| CAS Number | 2287-95-8 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CCC(=O)O |
Product Overview
Digitoxigenin hemisuccinate (CAS 2287-95-8), with molecular formula C27H38O7 and molecular weight 474.26175 g/mol. IUPAC: 4-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
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