Alepposide A
基本情報
- CAS
146714-05-8- 標準SMILES
COC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C=O)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(C)C(OC2OC(CO)C(O)C(O)C2O)C(OC)C1O- InChIKey
GTJDJJFKPBGWBK-UHFFFAOYSA-N- 分子式
- C55H86O23
- 平均分子量
- 1,115.3 g/mol
- 単同位体質量
- 1,114.55598899
概要
structure given in first source; isolated from Adonis aleppica
名称と識別子
- 優先名称
- Alepposide A
- IUPAC
- 14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
- 英語名
- alepposide A
- 分子式
- C55H86O23
- 分子量
- 1115.26
名称と別名
Alepposide AAlepposide-A146714-05-8Strophanthidin-3-O-beta-glucopyranosyl-(1-4)-O-beta-diginopyranosyl-(1-4)-O-beta-oleandropyranosyl-(1-4)-O-beta-digitoxopyranosyl-(1-4)-O-beta-digitoxopyranosideRefChem:11066014-hydroxy-3-(4-hydroxy-5-(4-hydroxy-5-(5-(3-hydroxy-4-methoxy-6-methyl-5-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-10-carbaldehydeCard-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-lyxo-hexopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-1 9-oxo-, (3beta,5beta)-Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)- (9CI)
物性
構造計算による物性
- XLogP
- -0.1
- 極性表面積
- 316 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 23
- 回転可能結合数
- 15
- 重原子数
- 78
- 形式電荷
- 0
- 複雑度
- 2,100
物理化学的性質
- 比重(密度)
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.89 · 12.89±0.70(Predicted)
関連反応
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化合物ノート
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