基本情報
- CAS
194852-14-7- 標準SMILES
CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1- InChIKey
GZXHBOYNBUVMSN-YHGAVMBVSA-N- 分子式
- C59H96O27
- 平均分子量
- 1,237.4 g/mol
- 単同位体質量
- 1,236.61389778
概要
Jujuboside C has been reported in Ziziphus jujuba and Ziziphus lotus with data available.
名称と識別子
- 優先名称
- Jujuboside C
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
名称と別名
Jujuboside CRefChem:1087905(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5S)-4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-5-hydroxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-7-yl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol194852-14-7alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-6))-beta-D-glucopyranosyl-(1-3))-SCHEMBL29670833DTXSID101098358C17833(3I(2),16I(2),23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a6)]-I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranoside
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- -1.7
- 極性表面積
- 414 Ų
- 水素結合供与体数
- 15
- 水素結合受容体数
- 27
- 回転可能結合数
- 14
- 重原子数
- 86
- 形式電荷
- 0
- 複雑度
- 2,390
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…