| 2D Structure | |
| CID | 3081377 |
| IUPAC Name | [(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate |
| InChI | InChI=1S/C27H36O9/c1-12-6-16(29)24(33)26(4)15(12)8-19-27(5)18(9-21(31)36-19)25(3,10-17(22(26)27)35-13(2)28)23(32)14-7-20(30)34-11-14/h12,14-19,22,29H,6-11H2,1-5H3/t12-,14-,15+,16+,17-,18+,19-,22-,25-,26+,27-/m1/s1 |
| InChI Key | XNXXVFZJNZBURI-WCMQAIAJSA-N |
| Canonical SMILES | None |
| Isomeric SMILES | None |
| Molecular Formula | C27H36O9 |
| Molecular Weight | 504.6 |
| synonyms | ['SIMAROLIDE', '1260-58-8', '[(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate', '((1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-((3R)-5-oxooxolane-3-carbonyl)-10-oxatetracyclo(7.7.1.02,7.013,17)heptadecan-16-yl) acetate', '24-Nor-16,17-secocholane-16,23-dioic acid, 11-(acetyloxy)-2,7,21-trihydroxy-4,8-dimethyl-1,17-dioxo-, gamma-lactone delta-lactone, (2alpha,4alpha,5alpha,7alpha,11alpha,13alpha,14beta,20R)-', 'DTXSID10925351', 'NSC320953', 'NSC-320953', '2-Hydroxy-1,16-dioxo-13-(5-oxooxolane-3-carbonyl)picrasan-11-yl acetate'] |
From Pubchem