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概要配置情報関連するPDBエントリー

564

概要
表記:6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID
別名:CD564
組成式:C26 H26 O3
電荷:0
化学式量:386.483 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid
OpenEye OEToolkits1.5.06-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic 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)c2ccc1cc(ccc1c2)C(=O)c3ccc4c(c3)C(CCC4(C)C)(C)C
SMILES_CANONICALCACTVS3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O
SMILESCACTVS3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
SMILESOpenEye OEToolkits1.5.0CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
InChIInChI1.03InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
InChIKeyInChI1.03RWYREGSYPCNZTL-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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