Name: Timosaponin C
Rating: 5 (10 reviews)

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HIT ID:HIT212665957
Cas No:185432-00-2
常用名:Timosaponin C
别名:知母皂苷C, Timorsaponin C
IUPAC:(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-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}]icos-6-en-16-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC:(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-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}]icos-6-en-16-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI key:ROHLIYKWVMBBFX-AMMIEGAUSA-N

分子式:C45H74O18
分子量:903.069
氢键供体数 (HBD):11
氢键受体数 (HBA):18
LogP:-1.0624574
SMILES:C[C@@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |c:4|
SMILES:C[C@@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |c:4|

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