基本情報
- 標準SMILES
CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21- InChIKey
TUZYXOIXSAXUGO-UHFFFAOYSA-N- 分子式
- C23H36O7
- 平均分子量
- 424.5 g/mol
- 単同位体質量
- 424.24610348
概要
3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid is a carbonyl compound.
名称と識別子
- 優先名称
- 3,5-Dihydroxy-7-(6-hydroxy-2-methyl-8-((2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid
- IUPAC
- 3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
名称と別名
DTXSID208610343,5-Dihydroxy-7-(6-hydroxy-2-methyl-8-((2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid3,5-Dihydroxy-7-{6-hydroxy-2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoic acidRefChem:1065913DTXCID60197223Pravastatin Impurity A3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acidSCHEMBL967719CHEMBL1617336CHEBI:94322HMS5085M15
名称をさらに表示
s5713753414-90-3IP182103BRD-A11170096-001-01-8Q27166145(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-((S)-2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-heptanoic acid
データベース識別子
- PubChem CID
- 4889
- DTXSID
DTXSID20861034- ChEMBL
CHEMBL1617336- ChEBI
CHEBI:94322
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 124 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 7
- 回転可能結合数
- 11
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 656
実験および物理化学的性質
DrugsPharmaceuticals
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