Name: Ezetimibe phenoxy glucuronide-D4
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212670792
Cas No:1426174-41-5
常用名:Ezetimibe phenoxy glucuronide-D4
常用名:Ezetimibe phenoxy glucuronide-D4
IUPAC:(2S,3S,4S,5R,6S)-6-{4-[(2S,3R)-1-[4-fluoro(2,3,5,6-2H4)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-{4-[(2S,3R)-1-[4-fluoro(2,3,5,6-2H4)phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:UOFYCFMTERCNEW-MKSNJYNSSA-N

分子式:C30H29F2NO9
分子量:589.581
氢键供体数 (HBD):5
氢键受体数 (HBA):9
LogP:2.6113343
SMILES:[2H]c1c([2H])c(c([2H])c([2H])c1F)N1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1
SMILES:[2H]c1c([2H])c(c([2H])c([2H])c1F)N1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1

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