5B8
概要
| 表記: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate |
| 組成式: | C39 H56 N2 O8 |
| 電荷: | 0 |
| 化学式量: | 680.871 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate |
| OpenEye OEToolkits | 1.9.2 | [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-oxidanyl-butanoyl]piperidine-2-carboxylate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C1CCCCC1C(C(N2C(CCCC2)C(=O)OC(CCc3cc(c(cc3)OC)OC)c4cc(ccc4)OCCN5CCOCC5)=O)C(C)O |
| InChI | InChI | 1.03 | InChI=1S/C39H56N2O8/c1-28(42)37(30-10-5-4-6-11-30)38(43)41-19-8-7-14-33(41)39(44)49-34(17-15-29-16-18-35(45-2)36(26-29)46-3)31-12-9-13-32(27-31)48-25-22-40-20-23-47-24-21-40/h9,12-13,16,18,26-28,30,33-34,37,42H,4-8,10-11,14-15,17,19-25H2,1-3H3/t28-,33+,34-,37-/m1/s1 |
| InChIKey | InChI | 1.03 | RUPZPRKPEAFHDB-JEPHQYQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@@H](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]([CH](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]([C@H](C1CCCCC1)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(C1CCCCC1)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O |
