Tetrahydrobrusatol
methyl 10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
Also Known As: Tetrahydrobrusatol|Picrasan-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-|Methyl 3,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicrasan-21-oate|PICRASAN-21-OIC ACID 13,20-EPOXY-3,11,12-TRIHYDROXY-15-(3-METHYL-1-OXOBUTOXY)-2,16-DIOXO-,METHYL ESTER,(11SS,12A,15SS)-
| Molecular Formula | C26H36O11 |
|---|---|
| Molecular Weight | 524.22577 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 524.22577 |
| Monoisotopic Mass | 524.22577 |
| Heavy Atoms | 37 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 77702-23-9 |
|---|---|
| SMILES | CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(CC(=O)C1O)C)O)O)C(=O)OC |
| InChIKey | SSBWYBVHFWBMEX-UHFFFAOYSA-N |
Product Overview
Tetrahydrobrusatol (CAS 77702-23-9), with molecular formula C26H36O11 and molecular weight 524.22577 g/mol. IUPAC: methyl 10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.
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