Herniariasaponin 2
HIT212521959
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HIT ID: HIT212521959
Cas No: 157446-62-3
分子式: C56H88O26
分子量: 1177.294
常用名: Herniariasaponin 2
氢键受体数 (HBA): 24
氢键供体数 (HBD): 14
LogP: -1.381
IUPAC: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-(acetyloxy)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-3-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-icosahydropicene-4-carboxylic acid
IUPAC: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-(acetyloxy)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-3-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-icosahydropicene-4-carboxylic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@H](OC(C)=O)[C@H](O)[C@](C)(C3CC[C@@]12C)C(O)=O)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[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](OC(C)=O)[C@H](O)[C@](C)(C3CC[C@@]12C)C(O)=O)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |t:15|
InChI key: WBCUTGOPTQFPJT-WQPNWDIZSA-N
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