Name: QS 7
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212524006
Cas No:208933-54-4
常用名:QS 7
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
InChI key:DBEIJLFTXFMFLV-WRPZUQTJSA-N

分子式:C83H130O46
分子量:1863.907
氢键供体数 (HBD):23
氢键受体数 (HBA):44
LogP:-6.381
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:16,@@:3|
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:16,@@:3|

QS 7 是一种天然化合物，可作为天然产物对照品，其 CAS 号为 208933-54-4。

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