A1JUE
Summary
| Name: | Lurbinectedin |
| Formula: | C41 H44 N4 O10 S |
| Formal charge: | 0 |
| Formula weight: | 784.874 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/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1 |
| InChIKey | InChI | 1.06 | YDDMIZRDDREKEP-HWTBNCOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2[nH]c3c(CCN[C@]34CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](O)N6[C@@H](COC4=O)c9c%10OCOc%10c(C)c(OC(C)=O)c59)c2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2[nH]c3c(CCN[C]34CS[CH]5[CH]6[CH]7N(C)[CH](Cc8cc(C)c(OC)c(O)c78)[CH](O)N6[CH](COC4=O)c9c%10OCOc%10c(C)c(OC(C)=O)c59)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)c9c(c1cc(ccc1[nH]9)OC)CCN8 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(c(c1OC)O)C3C4C5c6c(c7c(c(c6OC(=O)C)C)OCO7)C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)c9c(c1cc(ccc1[nH]9)OC)CCN8 |
