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概要配置情報関連するPDBエントリー

YR3

概要
表記:(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
別名:(2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol
組成式:C28 H42 O5
電荷:0
化学式量:458.63 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(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
OpenEye OEToolkits1.5.0(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]propane-1,2-diol

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(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO
SMILES_CANONICALCACTVS3.341CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
SMILESCACTVS3.341CCC(CC)(c1ccc(OC[CH](O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2
SMILES_CANONICALOpenEye OEToolkits1.5.0CCC(CC)(c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O
SMILESOpenEye OEToolkits1.5.0CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O
InChIInChI1.03InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1
InChIKeyInChI1.03AIKLCYAFOOBGEV-OZXSUGGESA-N

222415

件を2024-07-10に公開中

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