Name: Anhydro-Ouabain
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219648519
Cas No:3029806-33-2
常用名:Anhydro-Ouabain
IUPAC:4-[(1R,3R,4R,7S,8R,11S,13S,15S,16R,17S)-7,11-dihydroxy-16-(hydroxymethyl)-3-methyl-13-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadecan-4-yl]-2,5-dihydrofuran-2-one
IUPAC:4-[(1R,3R,4R,7S,8R,11S,13S,15S,16R,17S)-7,11-dihydroxy-16-(hydroxymethyl)-3-methyl-13-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-18-oxapentacyclo[13.2.1.0^{3,7}.0^{8,17}.0^{11,16}]octadecan-4-yl]-2,5-dihydrofuran-2-one
InChI key:InChIKey=ZFXNRSKHYZDQAF-HQNKIFNQSA-N

分子式:C29H42O11
分子量:566.644
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12C[C@]3(C)[C@H](CC[C@]3(O)[C@]3([H])CC[C@]4(O)C[C@H](C[C@]([H])(O1)[C@]4(CO)[C@@]23[H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1
SMILES:[H][C@]12C[C@]3(C)[C@H](CC[C@]3(O)[C@]3([H])CC[C@]4(O)C[C@H](C[C@]([H])(O1)[C@]4(CO)[C@@]23[H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1

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