IUF
Summary
| Name: | ~{O}9-methyl ~{O}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{S},6~{a}~{S},9~{R},10~{a}~{S})-7-methyl-3-nitro-5,5~{a},6,6~{a},8,9,10,10~{a}-octahydroindolo[4,3-fg]quinoline-4,9-dicarboxylate |
| Formula: | C20 H22 Cl3 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 506.764 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{O}9-methyl ~{O}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{S},6~{a}~{S},9~{R},10~{a}~{S})-7-methyl-3-nitro-5,5~{a},6,6~{a},8,9,10,10~{a}-octahydroindolo[4,3-fg]quinoline-4,9-dicarboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H22Cl3N3O6/c1-24-7-11(18(27)31-2)5-13-12-3-4-14(26(29)30)17-16(12)10(6-15(13)24)8-25(17)19(28)32-9-20(21,22)23/h3-4,10-11,13,15H,5-9H2,1-2H3/t10-,11-,13+,15+/m1/s1 |
| InChIKey | InChI | 1.06 | NQHZXZRFBLSAPZ-ZSEWYUTFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H]1C[C@@H]2[C@H](C[C@@H]3CN(C(=O)OCC(Cl)(Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C1 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1C[CH]2[CH](C[CH]3CN(C(=O)OCC(Cl)(Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C[C@@H](C[C@@H]2[C@@H]1C[C@@H]3CN(c4c3c2ccc4[N+](=O)[O-])C(=O)OCC(Cl)(Cl)Cl)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC(CC2C1CC3CN(c4c3c2ccc4[N+](=O)[O-])C(=O)OCC(Cl)(Cl)Cl)C(=O)OC |
