[(11R,12R,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate
基本情報
- 標準SMILES
O=C(O[C@@H]1[C@H]2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]3O[C@@H](O)[C@H](OC(=O)c5cc(O)c(O)c(O)c5Oc5cc6c(c(O)c5O)-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]1[C@@H](COC6=O)O[C@H]2O)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]3OC4=O)c1cc(O)c(O)c(O)c1- InChIKey
YSLFLCIPPPJEHH-REWRZFNASA-N- 分子式
- C68H48O44
- 平均分子量
- 1,569.1 g/mol
- 単同位体質量
- 1,568.15184482
概要
YSLFLCIPPPJEHH-REWRZFNASA-N has been reported in Epilobium dodonaei with data available.
名称と識別子
- 優先名称
- [(11R,12R,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate
- IUPAC
- [(11R,12R,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate
名称と別名
orb1297015TN6732AKOS040763661
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 733 Ų
- 水素結合供与体数
- 24
- 水素結合受容体数
- 44
- 回転可能結合数
- 6
- 重原子数
- 112
- 形式電荷
- 0
- 複雑度
- 3,400
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…