TIX
Summary
| Name: | ailanthone |
| Formula: | C20 H26 O7 |
| Formal charge: | 0 |
| Formula weight: | 378.416 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8,10-11,13,15-17,23-25H,2,4-7H2,1,3H3/t8-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | DOVPXPXYKBQEAK-BJTBSANGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O)OC[C@]34[C@@H]25 |
| SMILES | CACTVS | 3.385 | C[CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O)C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC(=O)[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 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O |
