UCT
Summary
| Name: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)propanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
| Formula: | C32 H36 Cl N O8 S |
| Formal charge: | 0 |
| Formula weight: | 630.148 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)propanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H36ClNO8S/c1-20(28-14-15-29(33)43-28)31(37)34-16-5-4-9-24(34)32(38)42-25(22-7-6-8-23(18-22)41-19-30(35)36)12-10-21-11-13-26(39-2)27(17-21)40-3/h6-8,11,13-15,17-18,20,24-25H,4-5,9-10,12,16,19H2,1-3H3,(H,35,36)/t20-,24+,25-/m1/s1 |
| InChIKey | InChI | 1.06 | OIYSSIJKGXDGIE-DCEDVJGZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccc(s1)Cl)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc(s1)Cl)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O |
