Shinjulactone A
(1S,4R,5R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
Also Known As: Shinjulactone A|tetrahydroxy-dimethyl-methylene-[?]one|Picrasa-3,13(21)-dien-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1beta,2alpha,11beta,12alpha)|1,2,11,12-Tetrahydroxy-11,20-epoxypicrasa-3,13(21)-dien-16-one|(11R)-11,20-Epoxy-1beta,2alpha,11,12alpha-tetrahydroxypicrasa-3,13(21)-dien-16-one|1beta,2alpha,11beta,12alpha-Tetrahydroxy-11,20-epoxypicrasa-3,13(21)-dien-16-one|(1S,4R,5R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one|Picrasa-3,13(21)-dien-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1.beta.,2.alpha.,11.beta.,12.alpha.)
| Molecular Formula | C20H26O7 |
|---|---|
| Molecular Weight | 378.16785 g/mol |
| LogP | -1.5 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 0 |
| Exact Mass | 378.16785 |
| Monoisotopic Mass | 378.16785 |
| Heavy Atoms | 27 |
| Complexity | 776.0 |
Chemical Identifiers
| CAS Number | 89353-91-3 |
|---|---|
| SMILES | CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O)O |
| InChIKey | RSGAOKBKALIZEE-UBJSMSQJSA-N |
Product Overview
Shinjulactone A (CAS 89353-91-3), with molecular formula C20H26O7 and molecular weight 378.16785 g/mol. IUPAC: (1S,4R,5R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one.