Name: Isoastragaloside IV
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212659018
Cas No:136033-55-1
常用名:Isoastragaloside IV
别名:异黄芪皂苷IV, 异黄芪皂苷 IV
IUPAC:(2S,3R,4S,5S,6R)-2-({2-[(2S,5R)-5-[(3R,6R,8R,9R,11S,12S,14R,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methyloxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC:(2S,3R,4S,5S,6R)-2-({2-[(2S,5R)-5-[(3R,6R,8R,9R,11S,12S,14R,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methyloxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
InChI key:MSSYPWFHLFBMMP-JVTUHBPGSA-N

分子式:C41H68O14
分子量:784.981
氢键供体数 (HBD):9
氢键受体数 (HBA):14
LogP:-0.31154302
SMILES:[H][C@@]12C[C@@H](O)[C@]3([H])[C@]4(CC14CC[C@]1(C)[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C3(C)C
SMILES:[H][C@@]12C[C@@H](O)[C@]3([H])[C@]4(CC14CC[C@]1(C)[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C3(C)C

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