A1D62
Summary
| Name: | (11R,16S)-11-(3,5-dichloro-4-methoxyphenyl)-4,7-dioxa-12,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-13,15-dione |
| Synonyms: | Tubulin polymerization-IN-41 |
| Formula: | C20 H16 Cl2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 435.257 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/C20H16Cl2N2O5/c1-27-18-12(21)4-10(5-13(18)22)17-11-8-16-15(28-2-3-29-16)7-9(11)6-14-19(25)23-20(26)24(14)17/h4-5,7-8,14,17H,2-3,6H2,1H3,(H,23,25,26)/t14-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | GANPPQNYXDZLNS-WMLDXEAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(Cl)cc(cc1Cl)[C@H]2N3[C@@H](Cc4cc5OCCOc5cc24)C(=O)NC3=O |
| SMILES | CACTVS | 3.385 | COc1c(Cl)cc(cc1Cl)[CH]2N3[CH](Cc4cc5OCCOc5cc24)C(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c(cc(cc1Cl)[C@@H]2c3cc4c(cc3C[C@@H]5N2C(=O)NC5=O)OCCO4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c(cc(cc1Cl)C2c3cc4c(cc3CC5N2C(=O)NC5=O)OCCO4)Cl |
