37K
概要
| 表記: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate |
| 組成式: | C46 H60 N2 O10 |
| 電荷: | 0 |
| 化学式量: | 800.976 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)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate |
| OpenEye OEToolkits | 1.9.2 | [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanoyl]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 | O=C(N1CCCCC1C(=O)OC(c3cc(OCCN2CCOCC2)ccc3)CCc4ccc(OC)c(OC)c4)C(c5cc(OC)c(OC)c(OC)c5)C6C=CCCC6 |
| InChI | InChI | 1.03 | InChI=1S/C46H60N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h7,11-12,14-15,18,20,28-31,33,37-38,43H,6,8-10,13,16-17,19,21-27H2,1-5H3/t33-,37+,38-,43+/m1/s1 |
| InChIKey | InChI | 1.03 | LMMQNDBBWIKJQS-CNKHDIINSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCCN6CCOCC6)c5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]([CH]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCCN6CCOCC6)c5)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCCN3CCOCC3)OC(=O)[C@@H]4CCCCN4C(=O)[C@H](c5cc(c(c(c5)OC)OC)OC)[C@H]6CCCC=C6 |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CCC(c2cccc(c2)OCCN3CCOCC3)OC(=O)C4CCCCN4C(=O)C(c5cc(c(c(c5)OC)OC)OC)C6CCCC=C6 |
