Name: Hellebrigenin-3-O-?-glucoside
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT100303246
Cas No:
常用名:Hellebrigenin-3-O-?-glucoside
IUPAC:(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-dihydroxy-11a-methyl-1-(2-oxo-2H-pyran-5-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
IUPAC:(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-dihydroxy-11a-methyl-1-(2-oxo-2H-pyran-5-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
InChI key:AXUYMUBJXHVZEL-DBOUUHTQSA-N

分子式:C30H42O11
分子量:578.655
氢键供体数 (HBD):6
氢键受体数 (HBA):10
LogP:-0.693
SMILES:C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](CC[C@]34C=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
SMILES:C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](CC[C@]34C=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1

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