3-hydroxy-7,12-diketocholanoic acid - ≥98% , CAS No.517-33-9

CAS: 517-33-9 Cat. No.: H336519 Molecular Weight: 404.54 EC Number: 112-136-9 PubChem CID: 3080560

GRADE & PURITY ≥98%

Synonyms

7,12-Dioxolithocholic acid | 5beta-Cholanic acid-3alpha-ol-7,12-dione | 3-Hydroxy-7,12-diketocholanoic acid | 3-Hydroxy-7,12-dioxocholan-24-oic acid | DTXSID60965969 | MAFJMPFLJJCSTB-FQBQTYDJSA-N | (3alpha,5beta)-3-hydroxy-7,12-dioxocholan-24-oic acid | 3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

3-hydroxy-7,12-diketocholanoic acid is a biliary acid compound.

Specifications

Synonyms

7, 12-Dioxolithocholic acid | 5beta-Cholanic acid-3alpha-ol-7, 12-dione | 3-Hydroxy-7, 12-diketocholanoic acid | 3-Hydroxy-7, 12-dioxocholan-24-oic acid | DTXSID60965969 | MAFJMPFLJJCSTB-FQBQTYDJSA-N | (3alpha, 5beta)-3-hydroxy-7, 12-dioxocholan-24-oic acid | 3

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194235
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194235
• Canonical Smiles: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(C4)O)C)C
• IUPAC Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• InChIKey: MAFJMPFLJJCSTB-FQBQTYDJSA-N
• INCHI: 1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
• PubChem CID: 3080560
• Molecular Weight: 404.54

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 Monohydroxy 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: Monohydroxy bile acids, alcohols and derivatives
• Alternative Parents: 7-oxosteroids 3-alpha-hydroxysteroids Secondary alcohols Ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Monohydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - Hydroxysteroid - 12-oxosteroid - Oxosteroid - 3-alpha-hydroxysteroid - 7-oxosteroid - Cyclic alcohol - Ketone - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
• 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 188 - 192°C
• Molecular Weight: 404.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 404.256 Da
• Monoisotopic Mass: 404.256 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 716.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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