5beta-Cholestane-3alpha,7alpha,12alpha-triol
基本情報
- CAS
547-96-6- 標準SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
RIVQQZVHIVNQFH-XJZYBRFWSA-N- 分子式
- C27H48O3
- 平均分子量
- 420.7 g/mol
- 単同位体質量
- 420.36034539
概要
5beta-cholestane-3alpha,7alpha,12alpha-triol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5beta-cholestane.
名称と識別子
- 優先名称
- 5beta-Cholestane-3alpha,7alpha,12alpha-triol
- IUPAC
- (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
- 英語名
- 3,7,12-trihydroxycoprostane
- 分子式
- C27H48O3
- 分子量
- 420.67
名称と別名
Trihydroxycoprostane5beta-Cholestane-3alpha,7alpha,12alpha-triol547-96-63,7,12-Trihydroxycholestane3alpha,7alpha,12alpha-Trihydroxycoprostane3,7,12-Trihydroxycoprostane(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triolCHEBI:164963alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanechtriol(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,7,12-triolRefChem:913604
名称をさらに表示
C054545β-Cholestane-3α,7α,12α-triol5β-CHOLESTAN-3α, 7α, 12α- TRIOL(3α,5β,7α,12α)-Cholestane-3,7,12-triolCholestane-3,7,12-triol, (3α,5β,7α,12α)-
3alpha, 7alpha,12alpha-trihydroxy-5beta-cholestane5 beta-cholestane-3 alpha,7 alpha,12 alpha-triol(3 alpha,5 beta,7 alpha,12 alpha)-cholestane-3,7,12-trioltrihydroxycholestanecholestane-3,7,12-triol(3a,5ss,7a,12a)-Cholestane-3,7,12-triol; 3a,7a,12a-Trihydroxycoprostane;(3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12-triolBIDD:PXR0083
物性
構造計算による物性
- XLogP
- 6.7
- 極性表面積
- 60.7 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 605
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]
Physical DescriptionSolid
物理化学的性質
- 融点
- 180 · 180-181°C
- 沸点
- 535.5 · 535.5±50.0 °C(Predicted)
- 比重(密度)
- 1.051 · 1.051±0.06 g/cm3(Predicted)
- 貯蔵温度
- Refrigerator
- 溶解性
- クロロホルム（微量）、DMSO（微量）、メタノール（微量、超音波処理）
- 外見
- 個体
- 酸解離定数(Pka)
- 14.65 · 14.65±0.70(Predicted)
- 色
- ホワイトからオフホワイト
化学的性質
化学的特性White to Off-White Solid
化学と産業
薬理情報
Metabolism/MetabolitesTrihydroxycoprostane has known human metabolites that include Cholestane-3,7,12,25-tetrol.
Cellular LocationsExtracellular
Metabolite Pathways27-Hydroxylase Deficiency
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