Condurango glycoside A0
基本情報
- CAS
115810-21-4- 標準SMILES
COC1CC(OC2CCC3(C)C(CCC4C3C(OC(C)=O)C(OC(=O)/C=C/c3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1- InChIKey
HZQLSCOFJKYUJZ-KNTRCKAVSA-N- 分子式
- C59H88O22
- 平均分子量
- 1,149.3 g/mol
- 単同位体質量
- 1,148.57672443
名称と識別子
- 優先名称
- Condurango glycoside A0
- IUPAC
- [17-acetyl-11-acetyloxy-14-hydroxy-3-[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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
- 英語名
- Pregnan-20-one, 11-(acetyloxy)-3-[(O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-12-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]-, (3β,5α,11α,12β,14β)-
- 分子式
- C59H88O22
- 分子量
- 1149.33
名称と別名
Condurango glycoside A(sub 0)Pregnan-20-one, 11-(acetyloxy)-3-((O-beta-D-glucopyranosyl-(1-4)-O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-12-((1-oxo-3-phenyl-2-propenyl)oxy-, (3-beta,5-alpha,11-alpha,12-beta,14-beta)-RefChem:127681115810-21-4Condurango glycoside A0[17-acetyl-11-acetyloxy-14-hydroxy-3-[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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoateDA-52042F86919T82689Pregnan-20-one, 11-(acetyloxy)-3-[(O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-12-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]-, (3β,5α,11α,12β,14β)-
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 293 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 22
- 回転可能結合数
- 19
- 重原子数
- 81
- 形式電荷
- 0
- 複雑度
- 2,160
物理化学的性質
- 比重(密度)
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.76 · 12.76±0.70(Predicted)
関連反応
0 件
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化合物ノート
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