Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester
[(3S,5R,8R,9S,10S,13R,14R,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] 2-aminobutanoate
Also Known As: Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester|3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with D-2-aminobutyric acid|5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(2-aminobutyrate) (ester), D-|3-[(2-Aminobutanoyl)oxy]-14-hydroxycard-20(22)-enolide|3beta-[(2-Aminobutanoyl)oxy]-14-hydroxy-5beta,14alpha-card-20(22)-enolide|5-beta-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-, 3-(2-AMINOBUTYRATE) (ester), L|[(3S,5R,8R,9S,10S,13R,14R,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] 2-aminobutanoate
| Molecular Formula | C27H41NO5 |
|---|---|
| Molecular Weight | 459.29846 g/mol |
| LogP | 3.8925 |
| Topological Polar Surface Area | 98.85 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 459.29846 |
| Monoisotopic Mass | 459.29846 |
| Heavy Atoms | 33 |
| Complexity | 855.44977 |
Chemical Identifiers
| CAS Number | 81072-19-7 |
|---|---|
| SMILES | CCC(C(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C)N |
Product Overview
Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester (CAS 81072-19-7), with molecular formula C27H41NO5 and molecular weight 459.29846 g/mol. IUPAC: [(3S,5R,8R,9S,10S,13R,14R,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] 2-aminobutanoate.
Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester is a custom synthesis product. We offer services from milligram to kilogram scale.
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