R7V
Summary
Name: | (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylic acid |
Formula: | C30 H29 F8 N O5 S |
Formal charge: | 0 |
Formula weight: | 667.607 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},4~{R})-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]-3-methyl-cyclohexane-1-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1 |
InChIKey | InChI | 1.03 | JQORWGARJVSRBA-QOTTZFGFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O |
SMILES | CACTVS | 3.385 | C[CH]1C[CH](CC[CH]1C(=O)N2CC[C]3([CH]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(CCC1C(=O)N2CCC3(C2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O |