3-Oxocholic acid - Moligand™, ≥98% , CAS No.2304-89-4

CAS: 2304-89-4 Cat. No.: D303137 Molecular Weight: 406.6 EC Number: 112-137-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

7a,12a-dihydroxy-3-oxo-5b-cholan-24-oate | 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid | 3-Oxo-7a,12a-dihydroxy-5b-cholanic acid | 3-Ketocholic acid | 7,12-Dihydroxy-3-oxocholanic acid | 4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

7a, 12a-dihydroxy-3-oxo-5b-cholan-24-oate | 7alpha, 12alpha-Dihydroxy-3-oxo-cholanoic acid | 3-Oxo-7a, 12a-dihydroxy-5b-cholanic acid | 3-Ketocholic acid | 7, 12-Dihydroxy-3-oxocholanic acid | 4-(7, 12-dihydroxy-10, 13-dimethyl-3-oxo-1, 2, 4, 5, 6, 7, 8, 9, 11, 12, 14, 15

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528759285
• Canonical Smiles: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C
• IUPAC Name: (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• InChIKey: OEKUSRBIIZNLHZ-DJDNIQJZSA-N
• INCHI: 1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C
• Molecular Weight: 406.6
• Reaxy-Rn: 3470420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3470420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Dihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Dihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 7-hydroxysteroids 3-oxo-5-beta-steroids 12-hydroxysteroids Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-oxosteroid - 12-hydroxysteroid - 3-oxo-5-beta-steroid - 7-hydroxysteroid - Hydroxysteroid - Oxosteroid - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
• External Descriptors: C24 bile acids, alcohols, and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 583.0±50.0℃(Predicted)
• Melt Point(°C): 185℃
• Molecular Weight: 406.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 406.272 Da
• Monoisotopic Mass: 406.272 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 676.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1