Name: Soyasaponin A1
Rating: 5 (10 reviews)

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HIT ID:HIT212522237
Cas No:78693-94-4
常用名:Soyasaponin A1
IUPAC:(2S,3S,4S,5R)-6-{[(3S,4S,6aR,6bS,8aR,9S,10R,12aS,14bR)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(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}-3,4-dihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R)-6-{[(3S,4S,6aR,6bS,8aR,9S,10R,12aS,14bR)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(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}-3,4-dihydroxyoxane-2-carboxylic acid
InChI key:XFXHYKZIZSNVSQ-KHVUETRCSA-N

分子式:C59H96O29
分子量:1269.388
氢键供体数 (HBD):18
氢键受体数 (HBA):29
LogP:-3.931
SMILES:[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)C3CC[C@@]12C |t:40|
SMILES:[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)C3CC[C@@]12C |t:40|

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