Name: Eclalbasaponin IV
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT101891009
Cas No:158511-61-6
常用名:Eclalbasaponin IV
IUPAC:(4aR,5R,6aS,6bR,12aR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
IUPAC:(4aR,5R,6aS,6bR,12aR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChI key:GLURPOUSKHAUSS-VXWKRYQUSA-N

分子式:C42H68O14
分子量:796.992
氢键供体数 (HBD):9
氢键受体数 (HBA):14
LogP:1.82
SMILES:CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C(O)=O |c:11|
SMILES:CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C(O)=O |c:11|

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