基本情報
- CAS
3261-53-8- 標準SMILES
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)OC3C)OC2C)CC(O)C1O- InChIKey
GZZJHPZDXZCDDA-UHFFFAOYSA-N- 分子式
- C42H64O15
- 平均分子量
- 808.9 g/mol
- 単同位体質量
- 808.42452133
概要
gitaloxin has been reported in Digitalis purpurea with data available.
名称と識別子
- 優先名称
- 3-{[2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-enolide
- IUPAC
- [3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate
名称と別名
[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate(3-(5-(5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-16-yl) formate3-((2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-16-(formyloxy)-14-hydroxycard-20(22)-enolide3-{[2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-enolideRefChem:272875SCHEMBL1814653NS00029307
データベース識別子
- CAS
3261-53-8- PubChem CID
- 71123
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 209 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 15
- 回転可能結合数
- 9
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,510
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…