Name: Neoastragaloside I
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212658959
Cas No:1324005-51-7
常用名:Neoastragaloside I
IUPAC:(3R,4R,5R,6S)-4-(acetyloxy)-5-hydroxy-6-{[(3R,6S,8R,9S,11S,12S,14S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-3-yl acetate
IUPAC:(3R,4R,5R,6S)-4-(acetyloxy)-5-hydroxy-6-{[(3R,6S,8R,9S,11S,12S,14S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-3-yl acetate
InChI key:LRWUZSAOXSUTCO-UYSFUNAVSA-N

分子式:C45H72O16
分子量:869.055
氢键供体数 (HBD):7
氢键受体数 (HBA):14
LogP:0.5707078
SMILES:[H][C@@]12C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]3([H])[C@]4(CC14CC[C@]1(C)C([C@@H](O)C[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O)CC[C@H](O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)C3(C)C
SMILES:[H][C@@]12C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]3([H])[C@]4(CC14CC[C@]1(C)C([C@@H](O)C[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O)CC[C@H](O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)C3(C)C

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