A50
概要
| 表記: | 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol |
| 組成式: | C26 H31 N O3 S |
| 電荷: | 0 |
| 化学式量: | 437.594 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 | 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol |
| OpenEye OEToolkits | 2.0.6 | 2-[4-[4-pentyl-3-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol |
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 | c3c(S(CCO)(=O)=O)ccc(c2cc(CCc1ccccn1)c(cc2)CCCCC)c3 |
| InChI | InChI | 1.03 | InChI=1S/C26H31NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-10,12-13,15-17,20,28H,2-4,7,11,14,18-19H2,1H3 |
| InChIKey | InChI | 1.03 | XVDZECBAHSYSPZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO |
| SMILES | CACTVS | 3.385 | CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO |
