Bruceanic acid A
2-[8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
Also Known As: Bruceanic acid A|2-[8-Acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
| Molecular Formula | C27H36O12 |
|---|---|
| Molecular Weight | 552.2207 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 552.2207 |
| Monoisotopic Mass | 552.2207 |
| Heavy Atoms | 39 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 53663-07-3 |
|---|---|
| SMILES | CC(C)C(=CC(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)C |
| InChIKey | LJQBOQTZZVQGBW-UHFFFAOYSA-N |
Product Overview
Bruceanic acid A (CAS 53663-07-3), with molecular formula C27H36O12 and molecular weight 552.2207 g/mol. IUPAC: 2-[8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid.
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