7M4
概要
| 表記: | 6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid |
| 組成式: | C30 H27 Br O7 S |
| 電荷: | 0 |
| 化学式量: | 611.5 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 | 6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[4-[(1~{S},4~{S},6~{S})-6-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]hex-5-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 | C2(=C(c1ccc(cc1)O)C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)[C@H]=CCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H27BrO7S/c31-22-12-16-24(17-13-22)38-39(35,36)26-18-25-28(20-10-14-23(32)15-11-20)29(30(26)37-25)21-8-6-19(7-9-21)4-2-1-3-5-27(33)34/h2,4,6-17,25-26,30,32H,1,3,5,18H2,(H,33,34)/t25-,26-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | ONWQWJZTSQBLEH-BRWNIOCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCC=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C=CCCCC(=O)O)C2=C([C@@H]3C[C@@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C=CCCCC(=O)O)C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O |
