Acetylbufalin
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Also Known As: Acetylbufalin|3-O-acetylbufalin|3-(Acetyloxy)-14-hydroxybufa-20,22-dienolide|3-(Acetyloxy)-14-hydroxybufa-20,22-dienolide #|5.beta.-Bufa-20,22-dienolide, 3.beta.,14-dihydroxy-, 3-acetate|5.beta.-Bufa-20, 3.beta.,14-dihydroxy-, 3-acetate|Bufa-20,22-dienolide, 3-(acetyloxy)-14-hydroxy-, (3.beta.,5.beta.)-|5beta-Bufa-20,22-dienolide, 3beta,14-dihydroxy-, 3-acetate|Bufa-20, 3-(acetyloxy)-14-hydroxy-, (3.beta.,5.beta.)-|Bufa-20,22-dienolide, 3-(acetyloxy)-14-hydroxy-, (3beta,5beta)-|[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Molecular Formula | C26H36O5 |
|---|---|
| Molecular Weight | 428.2563 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 428.2563 |
| Monoisotopic Mass | 428.2563 |
| Heavy Atoms | 31 |
| Complexity | 845.0 |
Chemical Identifiers
| CAS Number | 4029-66-7 |
|---|---|
| SMILES | CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)C |
| InChIKey | QJSUIZPLMNMZDM-UHFFFAOYSA-N |
Product Overview
Acetylbufalin (CAS 4029-66-7), with molecular formula C26H36O5 and molecular weight 428.2563 g/mol. IUPAC: [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
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