Name: Timosaponin E2
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT218849033
Cas No:222018-47-5
常用名:Timosaponin E2
IUPAC:(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC:(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI key:AEQCVAHITMFLIK-VOLDOWPRSA-N

分子式:C46H78O20
分子量:951.11
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12OC(CC[C@H](C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(OC)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@]4([H])C[C@H](CC[C@]34C)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])[C@H]2O
SMILES:[H][C@@]12OC(CC[C@H](C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(OC)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@]4([H])C[C@H](CC[C@]34C)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])[C@H]2O

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