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概要配置情報関連するPDBエントリー

7ED

概要
表記:8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
別名:octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate)
組成式:C42 H50 O8
電荷:0
化学式量:682.842 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.018-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
OpenEye OEToolkits2.0.68-[2,3-bis(4-hydroxyphenyl)pentanoyloxy]octyl (2~{R},3~{S})-2,3-bis(4-hydroxyphenyl)pentanoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCC(C(c1ccc(O)cc1)C(OCCCCCCCCOC(=O)C(C(CC)c2ccc(cc2)O)c3ccc(cc3)O)=O)c4ccc(O)cc4
InChIInChI1.03InChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38?,39+,40?/m1/s1
InChIKeyInChI1.03XRQONWRQMXAXHV-ZKPVUCJJSA-N
SMILES_CANONICALCACTVS3.385CC[C@@H]([C@@H](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4
SMILESCACTVS3.385CC[CH]([CH](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC[C@H](c1ccc(cc1)O)[C@H](c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O
SMILESOpenEye OEToolkits2.0.6CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O

223790

件を2024-08-14に公開中

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