基本情報
- CAS
81474-84-2- 標準SMILES
CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C- InChIKey
KHPWSKNLAFECBO-NSMVKXLTSA-N- 分子式
- C47H78O18
- 平均分子量
- 931.1 g/mol
- 単同位体質量
- 930.51881563
概要
Gypenoside XXV is a triterpenoid saponin.
名称と識別子
- 優先名称
- Gypenoside XXV
- IUPAC
- (3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
名称と別名
Gypenoside XXV81474-84-2DTXSID10331670RefChem:144912DTXCID60282764(3S,5S,8R,9S,10S,13R,14R,17S)-3-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-17-((2S)-2-hydroxy-6-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyhept-5-en-2-yl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,13R,14R,17S)-3-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-17-((1S)-1-hydroxy-5-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)hex-4-enyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 295 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 18
- 回転可能結合数
- 14
- 重原子数
- 65
- 形式電荷
- 0
- 複雑度
- 1,660
関連反応
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