Name: Timosaponin A1
Rating: 5 (10 reviews)

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HIT ID:HIT212658647
Cas No:68422-00-4
常用名:Timosaponin A1
别名:知母皂苷A1
IUPAC:(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol
IUPAC:(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol
InChI key:ZNEIIZNXGCIAAL-MYNIFUFOSA-N

分子式:C33H54O8
分子量:578.787
氢键供体数 (HBD):4
氢键受体数 (HBA):8
LogP:3.5620494
SMILES:[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SMILES:[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

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