基本情報
- CAS
81131-71-7- 標準SMILES
CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21- InChIKey
OQARDMYXSOFTLN-UHFFFAOYSA-N- 分子式
- C23H34O6
- 平均分子量
- 406.5 g/mol
- 単同位体質量
- 406.23553881
名称と識別子
- 優先名称
- PravastatinLactone-d3
- IUPAC
- [3-hydroxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
名称と別名
PravastatinLactone-d381131-71-7SCHEMBL12122511OQARDMYXSOFTLN-UHFFFAOYSA-NDTXSID901103133MFCD06410952[3-hydroxy-8-[2-(4-hydroxy-6-oxo-tetrahydropyran-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate[3-hydroxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate1,2,3,7,8,8a-Hexahydro-3-hydroxy-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl 2-methylbutanoate2-Methylbutanoic acid, 1,2,3,7,8,8a-hexahydro-3-hydroxy-7-methyl-8-[2- (tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester2-Methylbutanoic acid, 1,2,3,7,8,8a-hexahydro-3-hydroxy-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester
データベース識別子
- CAS
81131-71-7- PubChem CID
- 9931183
- DTXSID
DTXSID901103133
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 93.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 7
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 668
関連反応
3 件
化合物ノート
読み込み中…