A1JN7
Summary
| Name: | Chrodrimanin B |
| Formula: | C27 H32 O8 |
| Formal charge: | 0 |
| Formula weight: | 484.538 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/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | DYQKBALSPZQWQD-FWEFFTEASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1OC(C)=O |
| SMILES | CACTVS | 3.385 | C[CH]1OC(=O)c2c(O)cc3O[C]4(C)[CH](O)C[CH]5C(C)(C)C(=O)C=C[C]5(C)[CH]4Cc3c2[CH]1OC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](c2c3c(cc(c2C(=O)O1)O)O[C@@]4([C@@H](C3)[C@]5(C=CC(=O)C([C@@H]5C[C@@H]4O)(C)C)C)C)OC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(c2c3c(cc(c2C(=O)O1)O)OC4(C(C3)C5(C=CC(=O)C(C5CC4O)(C)C)C)C)OC(=O)C |
