Cas no 859-97-2 (3,7-diketo-5beta-cholan-24-oic Acid)

3,7-diketo-5beta-cholan-24-oic Acid structure
859-97-2 structure
Product Name:3,7-diketo-5beta-cholan-24-oic Acid
CAS No:859-97-2
MF:C24H36O4
MW:388.540247917175
CID:1849062
PubChem ID:94192
Update Time:2024-10-26

3,7-diketo-5beta-cholan-24-oic Acid Chemical and Physical Properties

Names and Identifiers

    • 3,7-DIKETO-5BETA-CHOLAN-24-OIC ACID
    • (S)-(-)-3,4-dimethylcyclohex-3-enecarboxylic acid
    • AG-E-09330
    • 3-Cyclohexene-1-carboxylicacid, 3,4-dimethyl-, (1S)-
    • CTK0H0802
    • (-)-3,4-dimethylcyclohex-3-ene carboxylic acid
    • 3-Cyclohexene-1-carboxylicacid, 3,4-dimethyl-, (S)-
    • 3,7-diketo-5β-cholan-24-oic acid
    • 3,7-dioxocholanoic acid
    • 3,7-dioxo-5β-cholanoic acid
    • 3,7-diketocholanic acid
    • (-)-3,7-dioxo-5β-cholanic acid
    • 5β-cholanic acid-3,7-dione
    • 3-Cyclohexene-1-carboxylicacid,3,4-dimethyl-,(1S)
    • 3-Cyclohexene-1-carboxylicacid,3,4-dimethyl-,(S)
    • (5β)-3,7-Dioxocholan-24-oic acid (ACI)
    • 5β-Cholan-24-oic acid, 3,7-dioxo- (8CI)
    • 5β-Cholanic acid, 3,7-dioxo- (6CI, 7CI)
    • 3,7-Di-keto-5β-Cholan-24-oic acid
    • 3,7-Diketo-5β-cholanic acid
    • 3,7-Diketochenodeoxycholic acid
    • 3,7-Dioxo-5β-cholan-24-oic acid
    • 3,7-Dioxo-5β-cholanic acid
    • 3,7-Dioxo-5β-cholic acid
    • Chenodeoxycholic acid, dehydro-
    • Dehydrochenodeoxycholic acid
    • (4R)-4-[(1R,3AS,3BR,5AS,9AS,9BS,11AR)-9A,11A-DIMETHYL-4,7-DIOXO-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-1-YL]PENTANOIC ACID
    • 3,7-Diketo-CA
    • LMST04010136
    • 3,7-Dioxo-5b-cholan-24-oic acid
    • 3,7-Dioxocholan-24-oic acid #
    • SCHEMBL966480
    • C24H36O4
    • BDBM50065436
    • 3,7-dioxo-5beta-cholanic acid
    • Q63408902
    • CHEMBL1254261
    • CCRIS 3988
    • 5.beta.-Cholan-24-oic acid, 3,7-dioxo-
    • 3,7-Dioxo-5beta-cholan-24-oic Acid
    • CHEBI:166708
    • Cholan-24-oic acid, 3,7-dioxo-, (5.beta.)-
    • AKOS024386259
    • (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    • 3,7-diketo-5beta-cholanoic acid
    • 3,7-diketone
    • 3,7-Dioxo-5beta-cholanoic acid
    • DTXSID701033867
    • 859-97-2
    • 3,7-diketo-5beta-cholan-24-oic Acid
    • Inchi： 1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1
    • InChI Key： IOOKJGQHLHXYEF-FFFIEFPASA-N
    • SMILES： C[C@@]12[C@@H]([C@H](C)CCC(=O)O)CC[C@H]1[C@@H]1C(=O)C[C@@H]3CC(CC[C@]3(C)[C@H]1CC2)=O

Computed Properties

  • Exact Mass: 388.26100
  • Monoisotopic Mass: 388.26135963g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 4
  • Complexity: 684
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.2
  • Topological Polar Surface Area: 71.4?2

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Boiling Point: 544.7±25.0 °C at 760 mmHg
  • Flash Point: 297.3±19.7 °C
  • PSA: 71.44000
  • LogP: 4.89430
  • Vapor Pressure: 0.0±3.1 mmHg at 25°C

3,7-diketo-5beta-cholan-24-oic Acid Security Information

3,7-diketo-5beta-cholan-24-oic Acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Glucose ,  Monopotassium phosphate Solvents: Water ;  48 h, 30 °C
Reference
Regioselective microbial oxidation of bile acids
Fantin, Giancarlo; Ferrarini, Sabina; Medici, Alessandro; Pedrini, Paola; Poli, Silvia, Tetrahedron, 1998, 54(9), 1937-1942

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium bromate Catalysts: Ceric ammonium nitrate ;  20 min, 80 °C; cooled
1.2 Reagents: Sodium thiosulfate Solvents: Water ;  cooled
Reference
A Practical and Eco-friendly Synthesis of Oxo-bile Acids
Han, Young Taek; Yun, Hwayoung, Organic Preparations and Procedures International, 2016, 48(1), 55-61

Production Method 3

Reaction Conditions
1.1 Reagents: Potassium hydroxide ,  Hydrazine hydrate (1:1) Solvents: Triethylene glycol ,  Water ;  4 h, 120 °C; 4 h, 180 °C; 180 °C → rt
1.2 Reagents: Sulfuric acid Solvents: Water ;  acidified
Reference
Concise and Efficient Synthesis of 3,7-Dioxo-5β-cholanic Acid via C3,C7-Selective Ketal Protection
Han, Young Taek; Yun, Hwayoung, Organic Preparations and Procedures International, 2017, 49(2), 163-168

3,7-diketo-5beta-cholan-24-oic Acid Raw materials

3,7-diketo-5beta-cholan-24-oic Acid Preparation Products

3,7-diketo-5beta-cholan-24-oic Acid Suppliers

SHOCHEM(SHANGHAI) CO.,lTD
Gold Member
Audited Supplier Audited Supplier
(CAS:859-97-2)3,7-di-KETO
Order Number:0225
Stock Status:in Stock
Quantity:100mg;500mg;1g
Purity:98%min
Pricing Information Last Updated:Thursday, 21 August 2025 16:53
Price ($):

3,7-diketo-5beta-cholan-24-oic Acid Related Literature

859-97-2 (3,7-diketo-5beta-cholan-24-oic Acid) Related Products

Recommended suppliers
SHOCHEM(SHANGHAI) CO.,lTD
(CAS:859-97-2)3,7-di-KETO
0225
Purity:98%min
Quantity:100mg;500mg;1g
Price ($):Inquiry
Email