5-Tert-butyl-4-({6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-4-oxo-3,4-dihydro-2h-pyran-5-yl}sulfanyl)-2-methylphenyl 1-methyl-1h-imidazole-4-sulfonate
基本情報
- CAS
263842-95-1- 標準SMILES
Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cn(C)cn1- InChIKey
RINGKEREANBGID-UHFFFAOYSA-N- 分子式
- C32H40N2O7S2
- 平均分子量
- 628.8 g/mol
- 単同位体質量
- 628.22769397
名称と識別子
- 優先名称
- 5-Tert-butyl-4-({6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-4-oxo-3,4-dihydro-2h-pyran-5-yl}sulfanyl)-2-methylphenyl 1-methyl-1h-imidazole-4-sulfonate
- IUPAC
- [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
名称と別名
263842-95-1(+-)-1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-((5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(2-methylpropyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester5-tert-butyl-4-({6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-4-oxo-3,4-dihydro-2h-pyran-5-yl}sulfanyl)-2-methylphenyl 1-methyl-1h-imidazole-4-sulfonateDTXSID20949265(+/-)-1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isobutyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methyl-phenyl] 1-methylimidazole-4-sulfonate
データベース識別子
- CAS
263842-95-1- PubChem CID
- 54688484
- DTXSID
DTXSID20949265
物性
構造計算による物性
- XLogP
- 7.4
- 極性表面積
- 162 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 11
- 重原子数
- 43
- 形式電荷
- 0
- 複雑度
- 1,110
関連反応
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