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概要配置情報関連するPDBエントリー

XZJ

概要
表記:{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
別名:AJH-836
組成式:C22 H38 O5
電荷:0
化学式量:382.534 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
OpenEye OEToolkits2.0.7[(2~{R},4~{E})-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxidanylidene-oxolan-2-yl]methyl 2,2-dimethylpropanoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(C)CC(CC(C)C)C[C@H]=C1C(=O)OC(C1)(CO)COC(C(C)(C)C)=O
InChIInChI1.03InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+/t22-/m1/s1
InChIKeyInChI1.03XKEOGEXDEKIDNA-XROMRFNBSA-N
SMILES_CANONICALCACTVS3.385CC(C)CC(C/C=C/1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)C
SMILESCACTVS3.385CC(C)CC(CC=C1C[C](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)CC(C/C=C/1\C[C@@](OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)CC(CC=C1CC(OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C

225946

件を2024-10-09に公開中

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