7JY
概要
| 表記: | 7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid |
| 組成式: | C31 H31 Cl O8 S |
| 電荷: | 0 |
| 化学式量: | 599.091 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 | 7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid |
| OpenEye OEToolkits | 2.0.6 | 7-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]heptanoic 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 | C=1(C3CC(C(C=1c2ccc(cc2)OCCCCCCC(=O)O)O3)S(=O)(=O)Oc4cc(ccc4)Cl)c5ccc(cc5)O |
| InChI | InChI | 1.03 | InChI=1S/C31H31ClO8S/c32-22-6-5-7-25(18-22)40-41(36,37)27-19-26-29(20-9-13-23(33)14-10-20)30(31(27)39-26)21-11-15-24(16-12-21)38-17-4-2-1-3-8-28(34)35/h5-7,9-16,18,26-27,31,33H,1-4,8,17,19H2,(H,34,35)/t26-,27+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | PNGZUHNZQOIDIO-SWFBWHSRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O |
