Name: Acetylthevetin A
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584498
Cas No:1356494-03-5
常用名:Acetylthevetin A
IUPAC:(2R,3S,4R,5S,6S)-2-{[(1R,3aS,3bR,5aR,7S,9aR,9bS,11aR)-9a-formyl-3a-hydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-3-yl acetate
IUPAC:(2R,3S,4R,5S,6S)-2-{[(1R,3aS,3bR,5aR,7S,9aR,9bS,11aR)-9a-formyl-3a-hydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-3-yl acetate
InChI key:UUHPKSYVONCTBB-HRSMOJDTSA-N

分子式:C44H66O20
分子量:914.992
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1OC(C)=O)C=O
SMILES:[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1OC(C)=O)C=O

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