基本情報
- CAS
120416-05-9- 標準SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]3[C@H]2C)[C@H]1CCO- InChIKey
MXXRZVWQIBOVFZ-CQWPOWKPSA-N- 分子式
- C27H38O14
- 平均分子量
- 586.6 g/mol
- 単同位体質量
- 586.22615588
概要
Laciniatoside V has been reported in Dipsacus laciniatus with data available.
名称と識別子
- 優先名称
- Laciniatoside V
- IUPAC
- methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
名称と別名
Laciniatoside V120416-05-9methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate(1R,4AS,6S,7R,7ar)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-6-yl (2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid(1R,4AS,6S,7R,7ar)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-6-yl (2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acidmethyl (1R,4aS,6S,7R,7aS)-6-((2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carbonyl)oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylateRefChem:152036SCHEMBL30132816DTXSID30923394methyl (1R,4aS,6S,7R,7aS)-1-hydroxy-6-(((2S,3R,4S)-4-(2-hydroxyethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
物性
構造計算による物性
- XLogP
- -0.7
- 極性表面積
- 211 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 14
- 回転可能結合数
- 11
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 1,030
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