LLN
概要
| 表記: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
| 組成式: | C28 H38 N4 O5 |
| 電荷: | 0 |
| 化学式量: | 510.625 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | NSRKPNKUYKBHPD-XZOQPEGZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35 |
| SMILES | CACTVS | 3.385 | OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO |
