Name: Subalpinoside
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212524703
Cas No:135531-62-3
常用名:Subalpinoside
IUPAC:(1R,2S,3aS,3bR,5aR,7S,9aS,11aR)-3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl acetate
IUPAC:(1R,2S,3aS,3bR,5aR,7S,9aS,11aR)-3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl acetate
InChI key:YZMYUSLXATVAEH-SWBQRIFJSA-N

分子式:C37H56O14
分子量:724.841
氢键供体数 (HBD):6
氢键受体数 (HBA):12
LogP:0.533
SMILES:[H][C@]12CC[C@]3([H])C(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC1CC(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)O1 |t:22|
SMILES:[H][C@]12CC[C@]3([H])C(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC1CC(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)O1 |t:22|

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