Name: Assamsaponin A
Rating: 5 (10 reviews)

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HIT ID:HIT213123740
Cas No:259747-95-0
常用名:Assamsaponin A
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9S,12aS,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9S,12aS,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChI key:MHYNEDICVBVDKF-UBKGYNNDSA-N

分子式:C57H88O25
分子量:1173.306
氢键供体数 (HBD):13
氢键受体数 (HBA):24
LogP:-0.596
SMILES:[H][C@@]12CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]1(CO)[C@H](O)C[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]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)C3CC[C@@]12C |t:25|
SMILES:[H][C@@]12CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]1(CO)[C@H](O)C[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]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)C3CC[C@@]12C |t:25|

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