(1S,6S,7R,8S,8aR)-6-Hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
基本情報
- CAS
149949-01-9- 標準SMILES
CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=C[C@@H](OO)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21- InChIKey
GORLEWXBBZEXHV-VVSCFXOTSA-N- 分子式
- C25H38O7
- 平均分子量
- 450.6 g/mol
- 単同位体質量
- 450.26175355
名称と識別子
- 優先名称
- (1S,6S,7R,8S,8aR)-6-Hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
- IUPAC
- [(1S,6S,7R,8S,8aR)-6-hydroperoxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
- 英語名
- 6(S)-Hydroperoxy Simvastatin
- 分子式
- C25H38O7
- 分子量
- 450.57
名称と別名
149949-01-9[(1S,6S,7R,8S,8aR)-6-hydroperoxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate(1S,6S,7R,8S,8aR)-6-Hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate(1S,6S,7R,8S,8aR)-6-hydroperoxy-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate6S)-Hydroperoxy SimvastatinDTXSID00617435Simvastatin Impurity 116(S)-Hydroperoxy SiMvastatin2,2-DiMethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl EsterButanoic acid, 2,2-dimethyl-, (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-hexahydro-6-hydroperoxy-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester(1S,6S,7R,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-6-methoxy-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate? (Simvastatin Impurity）
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 102 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 8
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 768
物理化学的性質
- 沸点
- 626.5 · 626.5±55.0 °C(Predicted)
- 比重(密度)
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.25 · 11.25±0.70(Predicted)
化学と産業
応用分野
使用6(S)-Hydroperoxy Simvastatin is the oxidative degradation product of Simvastatin (S485000).
関連反応
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化合物ノート
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