基本情報
- CAS
208764-54-9- 標準SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]2(C)[C@@H](O)C=C2C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C- InChIKey
SKOMPTIDEDWVJD-GVYXYICBSA-N- 分子式
- C54H90O24
- 平均分子量
- 1,123.3 g/mol
- 単同位体質量
- 1,122.58220373
概要
(3beta,7beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside has been reported in Panax quinquefolius with data available.
名称と識別子
- 優先名称
- (3beta,7beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
- IUPAC
- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
名称と別名
208764-54-9(3beta,7beta,12beta)-20-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside(3beta,7beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7,12-dihydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosideRefChem:207959(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-6-((2S)-2-((3S,7S,8R,9R,10R,12R,13R,14R,17S)-3-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methylhept-5-en-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
物性
構造計算による物性
- XLogP
- -1.6
- 極性表面積
- 398 Ų
- 水素結合供与体数
- 16
- 水素結合受容体数
- 24
- 回転可能結合数
- 16
- 重原子数
- 78
- 形式電荷
- 0
- 複雑度
- 2,100
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