IUW
概要
| 表記: | 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name) |
| 組成式: | C32 H42 N2 O4 S |
| 電荷: | 0 |
| 化学式量: | 550.752 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 | 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 10-[(3~{a}~{R},6~{S},6~{a}~{R})-3-phenyl-3~{a}-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]decanoic 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 | O=C(O)CCCCCCCCCC=1CC2C(NS(N)(=O)=O)CCC2(C=1c1ccccc1)C(=C)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28-,29-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | SLIDCWKPFMEUQP-OLWNVYNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)N[C@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)N[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C(c1ccccc1)[C@@]23CC[C@@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)NS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)NS(=O)(=O)N |
