U8C
Summary
| Name: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid |
| Formula: | C37 H45 N O8 S |
| Formal charge: | 0 |
| Formula weight: | 663.82 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-cyclohexyl-2-thiophen-2-yl-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/C37H45NO8S/c1-43-31-19-17-25(22-32(31)44-2)16-18-30(27-12-8-13-28(23-27)45-24-34(39)40)46-37(42)29-14-6-7-20-38(29)36(41)35(33-15-9-21-47-33)26-10-4-3-5-11-26/h8-9,12-13,15,17,19,21-23,26,29-30,35H,3-7,10-11,14,16,18,20,24H2,1-2H3,(H,39,40)/t29-,30+,35+/m0/s1 |
| InChIKey | InChI | 1.06 | YHWSKQSORLKYDT-CMKKOEAFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sccc4)c5cccc(OCC(O)=O)c5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4sccc4)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](c4cccs4)C5CCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4cccs4)C5CCCCC5 |
