XS9
Summary
| Name: | (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(decanoyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate |
| Formula: | C40 H64 O8 |
| Formal charge: | 0 |
| Formula weight: | 672.931 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl didecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCCC(=O)OC12C(C3C=C(CO)CC4(O)C(=O)C(C)=CC4C3(O)C(C)C1OC(=O)CCCCCCCCC)C2(C)C |
| InChI | InChI | 1.06 | InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34-,36-,38+,39-,40-/m1/s1 |
| InChIKey | InChI | 1.06 | DGOSGFYDFDYMCW-OEFRVDPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCC(=O)O[CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C |
