Name: Herniariasaponin 3
Rating: 5 (10 reviews)

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HIT ID:HIT212524272
Cas No:155179-16-1
常用名:Herniariasaponin 3
IUPAC:(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-carboxy-2-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}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-carboxy-2-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}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:UJWCQKVQESVVNY-HSGUXQHDSA-N

分子式:C62H96O31
分子量:1337.419
氢键供体数 (HBD):16
氢键受体数 (HBA):29
LogP:-1.785
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(C3CC[C@@]12C)C(O)=O)C(=O)O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:15|
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(C3CC[C@@]12C)C(O)=O)C(=O)O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:15|

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