5RH
Summary
| Name: | Cytochalasin B |
| Formula: | C29 H37 N O5 |
| Formal charge: | 0 |
| Formula weight: | 479.608 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/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | GBOGMAARMMDZGR-TYHYBEHESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCC[C@@H](O)\C=C\C(=O)O[C@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(=C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc4ccccc4)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)Cc4ccccc4)C)O)O |
