A1JAT
Summary
| Name: | (6R,6aR,7S,10R,10aS)-6-(3,5-bis(trifluoromethyl)phenyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-3-carboxylic acid |
| Formula: | C23 H19 F6 N O2 |
| Formal charge: | 0 |
| Formula weight: | 455.393 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/C23H19F6NO2/c24-22(25,26)14-6-13(7-15(9-14)23(27,28)29)20-19-11-2-1-10(5-11)18(19)16-4-3-12(21(31)32)8-17(16)30-20/h3-4,6-11,18-20,30H,1-2,5H2,(H,31,32)/t10-,11+,18-,19-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | GGGBDYORXLHJAW-JMDSXHSASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@@H](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2[CH]3[CH]4CC[CH](C4)[CH]3[CH](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)O)N[C@H]([C@H]3[C@@H]2[C@@H]4CC[C@H]3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)O)NC(C3C2C4CCC3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F |
