37L
Summary
| Name: | (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid |
| Formula: | C39 H47 N O11 |
| Formal charge: | 0 |
| Formula weight: | 705.791 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(c4cc(OC)c(OC)c(OC)c4)C\C=C |
| InChI | InChI | 1.03 | InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | GTVAUHXUMYENSK-RWSKJCERSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC=C)c4cc(c(c(c4)OC)OC)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)c4cc(c(c(c4)OC)OC)OC |
