8TC
Summary
| Name: | berkeleyone A |
| Formula: | C26 H38 O6 |
| Formal charge: | 0 |
| Formula weight: | 446.576 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 | 1.03 | InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | NNHHTFDBMMPBSL-JFPRQHOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O |
| SMILES | CACTVS | 3.385 | COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C2CCC3(C(C2(CCC1O)C)CC4(C(=C)C3(C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C |
