Methyl bruceanic acid A
methyl 8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
Also Known As: Methyl bruceanic acid A|Bruceanic acid A methyl ester|BRUCEANTIN DECOMP. (B611103F121 AND K121)
CAS: 53663-08-4
| Molecular Formula | C28H38O12 |
|---|---|
| Molecular Weight | 566.2363 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Exact Mass | 566.2363 |
| Monoisotopic Mass | 566.2363 |
| Heavy Atoms | 40 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 53663-08-4 |
|---|---|
| SMILES | CC(C)C(=CC(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)(C)CC(=O)OC)O)O)C(=O)OC)C |
| InChIKey | YGHOWFTZPVOCHA-UHFFFAOYSA-N |
Product Overview
Methyl bruceanic acid A (CAS 53663-08-4), with molecular formula C28H38O12 and molecular weight 566.2363 g/mol. IUPAC: methyl 8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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