QS-21
HIT214322489
sdf文件结构编辑类似物检索
HIT ID: HIT214322489
Cas No: 141256-04-4
分子式: C92H148O46
分子量: 1990.15
常用名: QS-21
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,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}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(3S,5S,6S)-5-{[(3S,5S,6S)-5-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl]oxy}-3-hydroxy-6-methyloctanoyl]oxy}-4-hydroxy-6-methyloxan-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,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,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}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(3S,5S,6S)-5-{[(3S,5S,6S)-5-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl]oxy}-3-hydroxy-6-methyloctanoyl]oxy}-4-hydroxy-6-methyloxan-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
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[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)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](C)[C@H](OC(=O)C[C@@H](O)C[C@H](OC(=O)C[C@@H](O)C[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](C)CC)[C@@H](C)CC)[C@H](O)[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]1O |t:16|
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[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)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](C)[C@H](OC(=O)C[C@@H](O)C[C@H](OC(=O)C[C@@H](O)C[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](C)CC)[C@@H](C)CC)[C@H](O)[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]1O |t:16|
InChI key: DRHZYJAUECRAJM-DWSYSWFDSA-N
共显示2个结果
供应商规格单价货期纯度操作
TargetMol
SC
250005日内发货 购物车
Mcule
SC
79694-5周 购物车
TargetMol | Target Loading
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