Chenodeoxycholic acid-[d4]

General Information
Catalog: BLP-001604
CAS: 99102-69-9
Molecular Formula: C24H36D4O4
Molecular Weight: 396.60
Related CAS: 474-25-9 (unlabelled)
Chemical Structure
Description Chenodeoxycholic acid-[d4], is the labeled analogue of Chenodeoxycholic acid. Chenodeoxycholic acid has been used as medical therapy to dissolve gallstones.
Synonyms Chenodeoxycholic acid-2,2,4,4-d4; Ursodiol-d4
IUPAC Name (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i8D2,12D2
InChI Key RUDATBOHQWOJDD-PSTGXAJBSA-N
Boiling Point 547.148°C at 760 mmHg
Melting Point 165-167 °C (lit.)
Purity 98% (CP); 98% atom D
Density 1.14g/cm3
Appearance white Powder

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