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概要配置情報関連するPDBエントリー

BM6

概要
表記:4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID
別名:BMS649
組成式:C24 H27 O4
電荷:-1
化学式量:379.469 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-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate
OpenEye OEToolkits1.5.04-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04[O-]C(=O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)C(C)(C)CCC4(C)C
SMILES_CANONICALCACTVS3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O
SMILESCACTVS3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)[O-])(C)C)C
SMILESOpenEye OEToolkits1.5.0CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)[O-])(C)C)C
InChIInChI1.03InChI=1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)/p-1
InChIKeyInChI1.03ZZUKALQMHNSWTK-UHFFFAOYSA-M

223532

件を2024-08-07に公開中

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