(+-)-2-Pyridinesulfonic acid, 4-((5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester
基本情報
- CAS
263842-97-3- 標準SMILES
Cc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1- InChIKey
WHEYPXXSLMMTFZ-UHFFFAOYSA-N- 分子式
- C32H37NO6S2
- 平均分子量
- 595.8 g/mol
- 単同位体質量
- 595.20623025
名称と識別子
- 優先名称
- (+-)-2-Pyridinesulfonic acid, 4-((5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester
- IUPAC
- [5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] pyridine-2-sulfonate
名称と別名
263842-97-3(+-)-2-Pyridinesulfonic acid, 4-((5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl esterRefChem:203667CHEMBL3546155-(tert-Butyl)-4-((4-hydroxy-6-isopropyl-2-oxo-6-phenethyl-5,6-dihydro-2H-pyran-3-yl)thio)-2-methylphenyl pyridine-2-sulfonate5-tert-butyl-4-{[6-hydroxy-4-oxo-2-(2-phenylethyl)-2-(propan-2-yl)-3,4-dihydro-2h-pyran-5-yl]sulfanyl}-2-methylphenyl pyridine-2-sulfonateDihydropyran-2-one deriv. 55DTXSID40949267(+/-)-2-Pyridinesulfonic acid, 4-[[5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester[5-tert-butyl-4-[(4-hydroxy-2-isopropyl-6-oxo-2-phenethyl-3H-pyran-5-yl)sulfanyl]-2-methyl-phenyl] pyridine-2-sulfonate5-(tert-Butyl)-4-((4-hydroxy-6-isopropyl-2-oxo-6-phenethyl-5,6-dihydro-2H-pyran-3-yl)thio)-2-methylphenylpyridine-2-sulfonate
データベース識別子
- CAS
263842-97-3- PubChem CID
- 54688486
- DTXSID
DTXSID40949267
物性
構造計算による物性
- XLogP
- 8.3
- 極性表面積
- 136 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 10
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 1,040
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