DS5
Summary
| Name: | (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid |
| Formula: | C29 H32 F6 O5 |
| Formal charge: | 0 |
| Formula weight: | 574.552 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-tris(fluoranyl)-3-oxidanyl-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]-4-oxidanyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C29H32F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | BMRRFNRRIWOMAT-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2 |
| SMILES | CACTVS | 3.370 | CCC(CC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O |
