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概要配置情報関連するPDBエントリー

ARL

概要
表記:7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID
組成式:C23 H32 O2
電荷:0
化学式量:340.499 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2E,4E,6E)-7-(3,5-di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
OpenEye OEToolkits1.5.0(2E,4E,6E)-7-(3,5-ditert-butylphenyl)-3-methyl-octa-2,4,6-trienoic 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
SMILESACDLabs10.04O=C(O)\C=C(\C=C\C=C(\c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C
SMILES_CANONICALCACTVS3.341CC(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C\C(O)=O
SMILESCACTVS3.341CC(C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C(C)(C)C)C(C)(C)C
SMILESOpenEye OEToolkits1.5.0CC(=CC(=O)O)C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChIInChI1.03InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
InChIKeyInChI1.03JMPZTWDLOGTBPM-OUQSKUGOSA-N

219140

件を2024-05-01に公開中

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