[(3R,7S)-8-[(1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] (1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
基本情報
- 標準SMILES
C[C@H](CCC[C@H](C)COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12)CCOC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@@]2(C)O- InChIKey
JIUZSBAXPZBGBT-ZSRQLXGZSA-N- 分子式
- C42H66O20
- 平均分子量
- 891 g/mol
- 単同位体質量
- 890.41474451
概要
JIUZSBAXPZBGBT-ZSRQLXGZSA-N has been reported in Premna odorata with data available.
名称と識別子
- 優先名称
- [(3R,7S)-8-[(1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] (1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
- IUPAC
- [(3R,7S)-8-[(1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] (1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 310 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 20
- 回転可能結合数
- 19
- 重原子数
- 62
- 形式電荷
- 0
- 複雑度
- 1,580
関連反応
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化合物ノート
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