Bruceantinoside B
methyl 3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
Also Known As: Bruceantinoside B|Yadanzioside P|3-0-(glucopyranosyl)bruceantin|3-O-(Glucopyranosyl)bruceantin|Methyl 3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate|Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-
| Molecular Formula | C34H46O16 |
|---|---|
| Molecular Weight | 710.27856 g/mol |
| LogP | -1.7325 |
| Topological Polar Surface Area | 245.04 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 7 |
| Exact Mass | 710.27856 |
| Monoisotopic Mass | 710.27856 |
| Heavy Atoms | 50 |
| Complexity | 1488.6832 |
Chemical Identifiers
| CAS Number | 79439-84-2 |
|---|---|
| SMILES | CC1C=C(C(=O)C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O |
Product Overview
Bruceantinoside B (CAS 79439-84-2), with molecular formula C34H46O16 and molecular weight 710.27856 g/mol. IUPAC: methyl 3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate.