B8L
概要
| 表記: | 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE |
| 別名: | BALANOL ANALOG 8 |
| 組成式: | C32 H36 N2 O7 |
| 電荷: | 0 |
| 化学式量: | 560.637 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate |
| OpenEye OEToolkits | 1.5.0 | [(3R,4R)-3-[[3-[(2S)-butan-2-yl]-4-hydroxy-phenyl]carbonylamino]azepan-4-yl] 4-(2-hydroxy-5-methoxy-phenyl)carbonylbenzoate |
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 | 10.04 | O=C(c1cc(OC)ccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)c(c3)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)c1cc(ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O |
| SMILES | CACTVS | 3.341 | CC[CH](C)c1cc(ccc1O)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)c1cc(ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4cc(ccc4O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)c1cc(ccc1O)C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)C(=O)c4cc(ccc4O)OC |
| InChI | InChI | 1.03 | InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | XVLMXAUKCDSMMW-YXLARRHKSA-N |
