Dehydrocholate sodiumProduct ingredient for Dehydrocholic acid
- Name
- Dehydrocholate sodium
- Drug Entry
- Dehydrocholic acid
Dehydrocholic acid is a synthetic bile acid that was prepared from the oxidation of cholic acid with chromic acid 1. It has been used for stimulation of biliary lipid secretion. The use of dehydrocholic acid in over-the-counter products has been discontinued by Health Canada.
- Accession Number
- DBSALT001944
- Structure
Structure for Dehydrocholate sodium (DBSALT001944)
- Synonyms
- Dehydrocholic acid sodium salt / Sodium dehydrocholate
- UNII
- W4193719XR
- CAS Number
- 145-41-5
- Weight
- Average: 424.513
Monoisotopic: 424.22256844 - Chemical Formula
- C24H33NaO5
- InChI Key
- FKJIJBSJQSMPTI-CAOXKPNISA-M
- InChI
- InChI=1S/C24H34O5.Na/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;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
- IUPAC Name
- sodium (4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
- SMILES
- [Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC([O-])=O
- External Links
- ChemSpider
- 16736924
- ChEMBL
- CHEMBL2106184
- Predicted Properties
Property Value Source Water Solubility 0.00614 mg/mL ALOGPS logP 3.27 ALOGPS logP 3.64 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 4.35 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 91.34 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 118.85 m3·mol-1 Chemaxon Polarizability 44.85 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon