Z7F
Summary
| Name: | trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid |
| Formula: | C33 H32 Cl F2 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 644.125 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[[(3~{a}~{R},9~{b}~{R})-7-[(2-chloranyl-6-fluoranyl-phenyl)methoxy]-9~{b}-(4-fluorophenyl)sulfonyl-2,3~{a},4,5-tetrahydro-1~{H}-benzo[e]indol-3-yl]carbonyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(OCc1c(cccc1F)Cl)cc3c(cc2)C4(C(CC3)N(CC4)C(=O)C5CCC(CC5)C(=O)O)S(c6ccc(cc6)F)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20-,21-,30-,33-/m1/s1 |
| InChIKey | InChI | 1.03 | MWCCYYVYYDJWMW-KYNBKCAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)COc2ccc3c(c2)CC[C@@H]4[C@]3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)COc2ccc3c(c2)CCC4C3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F |
