A1D8G
Summary
| Name: | (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione |
| Synonyms: | Emerone B |
| Formula: | C22 H30 O7 |
| Formal charge: | 0 |
| Formula weight: | 406.469 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/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1 |
| InChIKey | InChI | 1.06 | QNQZYCSIYIBTGT-RGFUBJRLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@@]2(O)O[C@@H]([C@@H](O)[C@@]3(C)OC4=C(C[C@H]13)C(=O)OC(=C4C)C)C(=O)C2(C)C |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(O)O[CH]([CH](O)[C]3(C)OC4=C(C[CH]13)C(=O)OC(=C4C)C)C(=O)C2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CC[C@@]2(C(C(=O)[C@@H](O2)[C@H]([C@@]3([C@@H]1CC4=C(O3)C(=C(OC4=O)C)C)C)O)(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC2(C(C(=O)C(O2)C(C3(C1CC4=C(O3)C(=C(OC4=O)C)C)C)O)(C)C)O |
