Name: Rhein-8-glucoside calcium
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212657908
Cas No:113443-70-2
常用名:Rhein-8-glucoside calcium
IUPAC:calcium 4-hydroxy-5-oxido-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylate
IUPAC:calcium 4-hydroxy-5-oxido-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylate
InChI key:XXVBCAMVOFYHJP-UHFFFAOYSA-L

分子式:C21H16CaO11
分子量:484.426
氢键供体数 (HBD):5
氢键受体数 (HBA):11
LogP:0.5118374
SMILES:[Ca++].OCC1OC(C(O)C(O)C1O)c1ccc([O-])c2C(=O)c3c(O)cc(cc3C(=O)c12)C([O-])=O
SMILES:[Ca++].OCC1OC(C(O)C(O)C1O)c1ccc([O-])c2C(=O)c3c(O)cc(cc3C(=O)c12)C([O-])=O

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