5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol
基本情報
- CAS
18866-87-0- 標準SMILES
C[C@H](CCCC(C)(C)O)[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
NTIXPPFPXLYJCT-RNUSRIHUSA-N- 分子式
- C27H48O4
- 平均分子量
- 436.7 g/mol
- 単同位体質量
- 436.35526001
概要
5beta-cholestane-3alpha,7alpha,12alpha,25-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 25-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
名称と識別子
- 優先名称
- 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol
- IUPAC
- (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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
- (3R,5S,7R,8R,9S,10S,12S,13R,14S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
- 分子式
- C27H48O4
- 分子量
- 436.67
名称と別名
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol18866-87-0DTXSID00864861Cholestane-3,7,12,25-tetrolRefChem:103535DTXCID101333697(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol5 beta cholestane-3 alpha,7 alpha,12 alpha,25-tetrolorb3027431SCHEMBL6388590CHEBI:169973LMST04030037
名称をさらに表示
5β-Cholestane-3α,7α,12α,25-tetrol5b-Cholestane-3a,7a,12a,25-tetrol(3R,5S,7R,8R,9S,10S,12S,13R,14S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol(3R,5R,7R,8S,9R,10S,12R,13R,14R)-17-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
(3R,5S,7R,8R,9S,10S,12S,13R,14S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,3alpha,7alpha,12alpha,25-TetrahydroxycoprostaneT207751(3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12,25-tetrolCholestane-3,7,12,25-tetrol, (3alpha,5beta,7alpha,12alpha)-
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 80.9 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 649
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
- 188 · 188-189 °C
- 沸点
- 568.418 · 568.418±50.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.099 · 1.099±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 溶解性
- 10 mg/mlEthanol: · DMSO: Soluble: = 10 mg/mlEthanol: Soluble: = 10 mg/ml
- 酸解離定数(Pka)
- 14.651 · 14.651±0.70(predicted)
化学と産業
薬理情報
Cellular LocationsExtracellular
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