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  3. HIT212718968
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HIT212718968
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HIT212718968
  • HIT ID:HIT212718968
  • Cas No:11030-31-2
  • 常用名:Lanatoside D
  • IUPAC:(2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,2S,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-2,3a,11-trihydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate
    IUPAC:(2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,2S,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-2,3a,11-trihydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-2-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate
  • InChI key:CMJNCFRBMBTRSY-WRBNHJDJSA-N
  • 分子式:C49H76O21
  • 分子量:1001.126
  • 氢键供体数 (HBD):9
  • 氢键受体数 (HBA):19
  • LogP:-0.34458837
  • SMILES:C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H]([C@@H](O)C[C@]32O)C2=CC(=O)OC2)C1 |t:70|
    SMILES:C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H]([C@@H](O)C[C@]32O)C2=CC(=O)OC2)C1 |t:70|
  • Lanatoside D is a cardiac glycoside.
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