基本情報
- 標準SMILES
O=C(OC[C@H]1O[C@H](c2c(O)cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)C[C@@H]3O)[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1O)c1cc(O)c(O)c(O)c1- InChIKey
XFGRGGKIHLJZLI-GKFAIFHPSA-N- 分子式
- C42H34O23
- 平均分子量
- 906.7 g/mol
- 単同位体質量
- 906.14908735
概要
Stenophynin B has been reported in Quercus salicina with data available.
名称と識別子
- 優先名称
- Stenophynin B
- IUPAC
- [(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
名称と別名
Stenophynin B((10R,11R,13R,14R,15S)-11-((2R,4S)-2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.0,.0,)docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3,4,5-trihydroxybenzoic acid((10R,11R,13R,14R,15S)-11-((2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3,4,5-trihydroxybenzoate[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoic acid[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoateRefChem:185550105330-41-4
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 401 Ų
- 水素結合供与体数
- 15
- 水素結合受容体数
- 23
- 回転可能結合数
- 6
- 重原子数
- 65
- 形式電荷
- 0
- 複雑度
- 1,690
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