Timosaponin D
HIT218903710
sdf文件结构编辑类似物检索
HIT ID: HIT218903710
Cas No:
分子式: C45H74O19
分子量: 919.068
常用名: Timosaponin D
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,8S,9S,12S,13S,15S,16R,18R)-15-hydroxy-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}-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,4S,8S,9S,12S,13S,15S,16R,18R)-15-hydroxy-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}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2
InChI key: QEJIXVVELVKWFA-LAOVWTQCSA-N
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