UCF
Summary
| Name: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)butanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
| Formula: | C33 H38 Cl N O8 S |
| Formal charge: | 0 |
| Formula weight: | 644.175 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)butanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H38ClNO8S/c1-4-24(29-15-16-30(34)44-29)32(38)35-17-6-5-10-25(35)33(39)43-26(22-8-7-9-23(19-22)42-20-31(36)37)13-11-21-12-14-27(40-2)28(18-21)41-3/h7-9,12,14-16,18-19,24-26H,4-6,10-11,13,17,20H2,1-3H3,(H,36,37)/t24-,25+,26-/m1/s1 |
| InChIKey | InChI | 1.06 | SRIRUOTUARWLRH-UODIDJSMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4sc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | CC[CH](C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4sc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[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 | CCC(c1ccc(s1)Cl)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O |
