668-49-5

Basic information

• Product Name: 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
• Synonyms: Murideoxycholic Acid
• CAS NO: 668-49-5
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.57
• Mol File: 668-49-5.mol
• Article Data: 2

Chemical Properties

• Melting Point: 205-208 °C
• Boiling Point: 547.1°C at 760 mmHg
• Flash Point: 298.8°C
• Appearance: /
• Density: 1.128g/cm³
• Vapor Pressure: 2.98E-14mmHg at 25°C
• Refractive Index: 1.543
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility: DMSO (Slightly), Methanol (Slightly, Sonicated)
• PKA: 4.76±0.10(Predicted)
• CAS DataBase Reference: 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(668-49-5)
• EPA Substance Registry System: 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(668-49-5)

Safety Data

• Hazardous Substances Data: 668-49-5(Hazardous Substances Data)

Usage

Uses

5β-Cholanic Acid-3α, 6β-Diol is a cholesterol derivative; Plasma lipophilic biomarkers in rats. Also, it is one of two major metabolites from the hydroxylation of hepatic lithocholic acid catalyzed by Cyp3a/Cyp3a11 enzymes in mice.

InChI:InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1

Upstream product

• 10573-17-8 6-Ketolithocholic acid 
• 555-31-7 aluminum isopropoxide 
• 67-63-0 isopropyl alcohol 
• 6929-22-2 3,6-dioxocholanoic acid 
• 434-13-9 Lithocholic acid 

Downstream Products

• 10573-17-8 3α-hydroxy-6-oxo-5α-cholan-24-oic acid 
• 83-49-8 Hyodeoxycholic Acid 
• 10573-17-8 6-Ketolithocholic acid 

Relevant articles and documents

Catalytic oxidations of steroid substrates by artificial cytochrome p-450 enzymes.

Catalysts comprising manganese-porphyrins carrying cyclodextrin binding groups are able to perform hydroxylations with substrate selectivity and regio- and stereoselectivity and high catalytic turnovers. The geometries of the catalyst/substrate complexes override intrinsic substrate reactivities, permitting attack on geometrically accessible saturated carbons of steroids in the presence of secondary carbinol groups and carbon-carbon double bonds, as in enzymatic reactions. Selective hydroxylations of steroid carbon 9 positions are of particular practical interest.