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概要配置情報関連するPDBエントリー

9RA

概要
表記:4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
組成式:C24 H28 O2
電荷:0
化学式量:348.478 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
OpenEye OEToolkits1.5.04-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic 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)c1ccc(cc1)C(/c2c(cc3c(c2)C(CCC3(C)C)(C)C)C)=C
SMILES_CANONICALCACTVS3.341Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
SMILESCACTVS3.341Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
SMILESOpenEye OEToolkits1.5.0Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
InChIInChI1.03InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
InChIKeyInChI1.03NAVMQTYZDKMPEU-UHFFFAOYSA-N

218500

件を2024-04-17に公開中

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