7TV
概要
| 表記: | 6-[2-({cyclopentyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| 組成式: | C29 H33 N O5 |
| 電荷: | 0 |
| 化学式量: | 475.576 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 | 6-[2-({cyclopentyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[cyclopentyl-[4-(furan-2-yl)phenyl]carbonyl-amino]methyl]phenoxy]hexanoic acid |
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 | c4c(CN(C1CCCC1)C(c2ccc(cc2)c3occc3)=O)c(OCCCCCC(=O)O)ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C29H33NO5/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32) |
| InChIKey | InChI | 1.03 | ACPRTHSTODRCJL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4occc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4occc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O |
