UC0
Summary
| Name: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
| Formula: | C34 H38 Cl N O8 S |
| Formal charge: | 0 |
| Formula weight: | 656.185 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)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H38ClNO8S/c1-4-8-25(30-16-17-31(35)45-30)33(39)36-18-6-5-11-26(36)34(40)44-27(23-9-7-10-24(20-23)43-21-32(37)38)14-12-22-13-15-28(41-2)29(19-22)42-3/h4,7,9-10,13,15-17,19-20,25-27H,1,5-6,8,11-12,14,18,21H2,2-3H3,(H,37,38)/t25-,26+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | NEIWCSGIZZQIHO-KWXIBIRDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC=C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](CC=C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)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](CC=C)c4ccc(s4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)c4ccc(s4)Cl |
