Saponin 2
HIT212524442
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HIT ID: HIT212524442
Cas No: 124853-92-5
分子式: C48H76O19
分子量: 957.117
常用名: Saponin 2
氢键受体数 (HBA): 19
氢键供体数 (HBD): 11
LogP: 1.419
IUPAC: (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aR,9R,11S,12aS,14bR)-11-carboxy-9-hydroxy-4,4,6a,6b,8a,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-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aR,9R,11S,12aS,14bR)-11-carboxy-9-hydroxy-4,4,6a,6b,8a,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-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
SMILES: [H][C@@]12C[C@@](C)(C[C@@H](O)[C@]1(C)CC[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]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)C(C)(C)C3CC[C@@]12C)C(O)=O |t:16|
SMILES: [H][C@@]12C[C@@](C)(C[C@@H](O)[C@]1(C)CC[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]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)C(C)(C)C3CC[C@@]12C)C(O)=O |t:16|
InChI key: KBUDSKUKPVHZKZ-IHQJZQLWSA-N
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