[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
基本情報
- 標準SMILES
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]1OC(=O)[C@H](C)CC)[C@H]2O- InChIKey
UQBJFZAVJBNKFD-ZUPZSNDVSA-N- 分子式
- C64H100O25
- 平均分子量
- 1,269.5 g/mol
- 単同位体質量
- 1,268.6553687
概要
UQBJFZAVJBNKFD-ZUPZSNDVSA-N has been reported in Ipomoea batatas with data available.
名称と識別子
- 優先名称
- [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
- IUPAC
- [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
物性
構造計算による物性
- XLogP
- 6.8
- 極性表面積
- 339 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 25
- 回転可能結合数
- 21
- 重原子数
- 89
- 形式電荷
- 0
- 複雑度
- 2,200
関連反応
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