Name: Cynatratoside D
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584155
Cas No:97399-99-0
常用名:Cynatratoside D
IUPAC:(4S,5R,8S,13R,16S,19R,22R)-8-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one
IUPAC:(4S,5R,8S,13R,16S,19R,22R)-8-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one
InChI key:KKNUBUWZXRGNFT-DNEWALMESA-N

分子式:C47H72O19
分子量:941.074
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CO[C@]3(C)OC=C(CC[C@@]4([H])[C@@]([H])(CC=C5C[C@H](CC[C@]45C)O[C@H]4C[C@@H](OC)[C@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@@H](OC)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)C(=O)O1)[C@]23[H]
SMILES:[H][C@]12CO[C@]3(C)OC=C(CC[C@@]4([H])[C@@]([H])(CC=C5C[C@H](CC[C@]45C)O[C@H]4C[C@@H](OC)[C@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@@H](OC)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)C(=O)O1)[C@]23[H]

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