Name: Platycoside M3
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT213886329
Cas No:917482-69-0
常用名:Platycoside M3
IUPAC:(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-15-ene-9-carboxylate
IUPAC:(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-15-ene-9-carboxylate
InChI key:OPWVFDSVASAJMA-GIYNZGKXSA-N

分子式:C52H80O24
分子量:1089.188
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H]6OC(=O)[C@@](CO)([C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |t:26,TLB:29:28:32.33:38,THB:52:51:32.33:38|
SMILES:C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H]6OC(=O)[C@@](CO)([C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |t:26,TLB:29:28:32.33:38,THB:52:51:32.33:38|

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