2'-Acetylglaucarubinone
[(1S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-acetyloxy-2-methylbutanoate
Also Known As: 2'-Acetylglaucarubinone|Picras-3-ene-2,16-dione, 15-(2-(acetyloxy)-2-methyl-1-oxobutoxy)-11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha,14beta)-|1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-(acetyloxy)-2-methylbutanoate|1beta,11,12alpha-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15beta-yl 2-(acetyloxy)-2-methylbutanoate
| Molecular Formula | C27H36O11 |
|---|---|
| Molecular Weight | 536.22577 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 536.22577 |
| Monoisotopic Mass | 536.22577 |
| Heavy Atoms | 38 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 33957-83-4 |
|---|---|
| SMILES | CCC(C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H](C3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C |
| InChIKey | MYXSXBKEINPXNR-CRXXLAPSSA-N |
Product Overview
2'-Acetylglaucarubinone (CAS 33957-83-4), with molecular formula C27H36O11 and molecular weight 536.22577 g/mol. IUPAC: [(1S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-acetyloxy-2-methylbutanoate.
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