3GT
Summary
| Name: | (3beta,4beta,5beta,10beta,11E,13E)-maytansine |
| Formula: | C34 H46 Cl N3 O10 |
| Formal charge: | 0 |
| Formula weight: | 692.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,4beta,5beta,10beta,11E,13E)-maytansine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N(C)C(C(=O)OC3CC(=O)N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(OC)C2(O)NC(=O)OC(C2)C(C)C4OC34C)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.03 | WKPWGQKGSOKKOO-RSFHAFMBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O |
