12-beta-Hydroxybufalin
5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Also Known As: 12-beta-Hydroxybufalin, 12-beta-Hydroxybufalin [German], BRN 0056390, 3,12,14-Trihydroxybufa-20,22-dienolide, 4-18-00-02556 (Beilstein Handbook Reference), 3-beta,12-beta,14-Trihydroxy-5-beta-bufa-20,22-dienolide, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-, (8xi,9xi)-3beta,12beta,14-Trihydroxy-5beta-bufa-20,22-dienolide, 5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
| Molecular Formula | C24H34O5 |
|---|---|
| Molecular Weight | 402.24063 g/mol |
| LogP | 3.21 |
| Topological Polar Surface Area | 90.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 402.24063 |
| Heavy Atoms | 29 |
| Complexity | 829 |
Chemical Identifiers
| CAS Number | 3714-45-2 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O |
Product Overview
12-beta-Hydroxybufalin (CAS 3714-45-2), with molecular formula C24H34O5 and molecular weight 402.24063 g/mol. IUPAC: 5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.
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