9VE
Summary
| Name: | [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate |
| Formula: | C32 H34 Cl2 F2 N3 O8 S |
| Formal charge: | 1 |
| Formula weight: | 729.595 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H34Cl2F2N3O8S/c1-37(2)30(40)21-5-3-6-22(13-21)48(43,44)39-12-4-7-26(39)31(41)46-28(15-23-24(33)16-38(42)17-25(23)34)20-10-11-27(47-32(35)36)29(14-20)45-18-19-8-9-19/h3,5-6,10-11,13-14,16-17,19,26,28,32,42H,4,7-9,12,15,18H2,1-2H3/q+1/t26-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | JHJKKEUBRJUDFY-XCZPVHLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[CH]2C(=O)O[CH](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)C(=O)c1cccc(c1)S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)OCC5CC5)OC(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)C(=O)c1cccc(c1)S(=O)(=O)N2CCCC2C(=O)OC(Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)OCC5CC5)OC(F)F |
