OTK
Summary
| Name: | (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate |
| Formula: | C26 H38 O10 |
| Formal charge: | 0 |
| Formula weight: | 510.574 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate |
| OpenEye OEToolkits | 1.7.0 | [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3OC2C1C(C)C(OC(=O)\C(=C/C)C)CC1C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C3(O)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O |
| SMILES | CACTVS | 3.370 | CCCC(=O)O[CH]1C[C](C)(OC(C)=O)[CH]2C[CH](OC(=O)C(C)=CC)[CH](C)[CH]2[CH]3OC(=O)[C](C)(O)[C]13O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H]([C@@H]([C@H]2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCC(=O)OC1CC(C2CC(C(C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C26H38O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,14,16-18,20-21,31-32H,8,10-12H2,1-7H3/b13-9-/t14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | INROUDCDOCKFKL-SBRSFKGSSA-N |
