Chenodeoxycholic Acid 24-Acyl-β-D-glucuronide - ≥95% , CAS No.208038-27-1

CAS: 208038-27-1 Cat. No.: C346883 Molecular Weight: 568.70

GRADE & PURITY ≥95%

Synonyms

(2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | CDCA-24G | 1-[(3alpha,5bet

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2S, 3S, 4S, 5R, 6S)-6-[(4R)-4-[(3R, 5S, 7R, 8R, 9S, 10S, 13R, 14S, 17R)-3, 7-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]pentanoyl]oxy-3, 4, 5-trihydroxyoxane-2-carboxylic acid | CDCA-24G | 1-[(3alpha, 5bet

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CC(CCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChIKey: ZTJBLIAPAIPNJE-BWGRGVIUSA-N
• INCHI: 1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
• Isomeric SMILES: C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
• Molecular Weight: 568.70
• Reaxy-Rn: 32821869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32821869&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid glucuronide conjugates
• Alternative Parents: Diterpene glycosides Dihydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids 7-hydroxysteroids Diterpenoids O-glucuronides Hexoses Beta hydroxy acids and derivatives Pyrans Oxanes Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Carboxylic acids Polyols Oxacyclic compounds Acetals Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid-glucuronide-skeleton - Diterpene glycoside - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - Diterpenoid - 3-hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - Terpene glycoside - O-glucuronide - 1-o-glucuronide - Glucuronic acid or derivatives - Hexose monosaccharide - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Pyran - Hydroxy acid - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Polyol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.
• External Descriptors: Not available

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

• Solubility: DMSO: slightly soluble
• Sensitivity: Moisture sensitive
• Melt Point(°C): >158° C (dec.)
• Molecular Weight: 568.700 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 568.325 Da
• Monoisotopic Mass: 568.325 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 959.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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