基本情報
- CAS
4675-38-1- 標準SMILES
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
KVJVJJWIEXCECB-GWUAJDSISA-N- 分子式
- C27H44O3
- 平均分子量
- 416.6 g/mol
- 単同位体質量
- 416.32904526
概要
7alpha,26-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a 3-oxo-Delta(4) steroid and a cholestanoid. It has a role as a bile acid metabolite.
名称と識別子
- 優先名称
- 7 Alpha,26-dihydroxy-4-cholesten-3-one
- IUPAC
- (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
名称と別名
7,26-Dhxyclso7 alpha,26-Dihydroxy-4-cholesten-3-oneRefChem:914113cholest-4-en-3-one, 7,26-dihydroxy-, (7 alpha)-7alpha,26-dihydroxycholest-4-en-3-one4675-38-17alpha,26-Dihydroxy-4-cholesten-3-one4-cholesten-7alpha,26-diol-3-one(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one192187-67-0(7R,8S,9S,10R,13R,14S,17R)-7-Hydroxy-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-oneDTXSID50963651
名称をさらに表示
7a,26-dihydroxy-4-cholesten-3-one7alpha,27-dihydroxy-4-cholesten-3-oneCholest-4-en-3-one, 7,26-dihydroxy-, (7alpha)-SCHEMBL8383371CHEBI:488257,26-dihydroxycholest-4-en-3-oneLMST04030157C17336
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 5.9
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 6
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 684
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
関連反応
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化合物ノート
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