78O
概要
| 表記: | (2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid |
| 組成式: | C22 H32 N2 O5 |
| 電荷: | 0 |
| 化学式量: | 404.5 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 | (2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid |
| OpenEye OEToolkits | 2.0.6 | (~{E},2~{R},3~{R})-7-[3-[(1~{R})-1-[[(3~{S})-1,2-diazinan-3-yl]carbonyloxy]ethyl]phenyl]-3-methoxy-2-methyl-hept-6-enoic 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 | N1CCCC(N1)C(OC(C)c2cc(ccc2)\C=C\CCC(C(C(=O)O)C)OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H32N2O5/c1-15(21(25)26)20(28-3)12-5-4-8-17-9-6-10-18(14-17)16(2)29-22(27)19-11-7-13-23-24-19/h4,6,8-10,14-16,19-20,23-24H,5,7,11-13H2,1-3H3,(H,25,26)/b8-4+/t15-,16-,19+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | HXGJJSORSUPZMH-QFQOLUFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H](CC/C=C/c1cccc(c1)[C@@H](C)OC(=O)[C@@H]2CCCNN2)[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[CH](CCC=Cc1cccc(c1)[CH](C)OC(=O)[CH]2CCCNN2)[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](c1cccc(c1)/C=C/CC[C@H]([C@@H](C)C(=O)O)OC)OC(=O)[C@@H]2CCCNN2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1cccc(c1)C=CCCC(C(C)C(=O)O)OC)OC(=O)C2CCCNN2 |
