DKE
Summary
| Name: | FcMaytansine |
| Formula: | C59 H64 Cl N6 O15 |
| Formal charge: | 0 |
| Formula weight: | 1132.624 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/C59H64ClN6O15/c1-32-11-9-13-48(77-6)59(75)30-47(79-57(74)62-59)33(2)54-58(3,81-54)49(29-50(69)65(4)43-24-34(23-32)25-46(76-5)53(43)60)80-51(70)14-8-7-12-36-31-66(64-63-36)22-10-21-61-55(71)35-15-18-39(56(72)73)42(26-35)52-40-19-16-37(67)27-44(40)78-45-28-38(68)17-20-41(45)52/h9,11,13,15-20,24-27,31,33,47-49,54,67,75H,7-8,10,12,14,21-23,28-30H2,1-6H3,(H,61,71)(H,62,74)(H,72,73)/b13-9+,32-11+/t33-,47+,48-,49+,54+,58+,59+/m1/s1 |
| InChIKey | InChI | 1.06 | LVWXDJZBXJLTEF-IMIZWMKXSA-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)CCCCc3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | 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)CCCCc5cn(nn5)CCCNC(=O)c6ccc(c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9c7ccc(c9)O)C(=O)O)C)\C)OC)(NC(=O)O2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCCc5cn(nn5)CCCNC(=O)c6ccc(c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9c7ccc(c9)O)C(=O)O)C)C)OC)(NC(=O)O2)O |
