U83
Summary
| Name: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
| Formula: | C37 H44 Cl N O8 S |
| Formal charge: | 0 |
| Formula weight: | 698.265 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H44ClNO8S/c1-44-30-17-15-24(21-31(30)45-2)14-16-29(26-11-8-12-27(22-26)46-23-34(40)41)47-37(43)28-13-6-7-20-39(28)36(42)35(25-9-4-3-5-10-25)32-18-19-33(38)48-32/h8,11-12,15,17-19,21-22,25,28-29,35H,3-7,9-10,13-14,16,20,23H2,1-2H3,(H,40,41)/t28-,29+,35+/m0/s1 |
| InChIKey | InChI | 1.06 | GTUUVVDLKBPWFG-JVLQLMMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4)Cl)C5CCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4ccc(s4)Cl)C5CCCCC5 |
