O5B
Summary
| Name: | trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid |
| Formula: | C29 H27 F8 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 653.581 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-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})-9~{b}-(4-fluorophenyl)sulfonyl-7-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-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 | C2CN(C(=O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | FEJZVGPREBSBIT-NIULTJEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C5CCC(CC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C5CCC(CC5)C(=O)O |
