ISOBRUCEIN A
methyl 12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: ISOBRUCEIN A|Neuro_000141|NCI60_002273|Methyl 1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate|Picras-3-en-21-oic acid,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-|Picras-4-en-21-oic acid,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester
| Molecular Formula | C26H34O11 |
|---|---|
| Molecular Weight | 522.2101 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 522.2101 |
| Monoisotopic Mass | 522.2101 |
| Heavy Atoms | 37 |
| Complexity | 1080.0 |
Chemical Identifiers
| CAS Number | 57629-50-2 |
|---|---|
| SMILES | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O |
| InChIKey | NTBOLWMPXFGUHO-UHFFFAOYSA-N |
Product Overview
ISOBRUCEIN A (CAS 57629-50-2), with molecular formula C26H34O11 and molecular weight 522.2101 g/mol. IUPAC: methyl 12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
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