5a-Allodeoxycholate

Base Information

• Chemical Name: 5a-Allodeoxycholate
• CAS No.: 1912-55-6
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.579
• Mol file: 1912-55-6.mol

Synonyms:5a-Deoxycholate;3a,12a-Dihydroxy-5a-cholanoic acid;5a-Allodeoxycholate;5a-Deoxycholic acid;5a-Allodeoxycholic acid;3a,12a-Dihydroxy-5a-cholanoate;3a,12a-dihydroxy-5a-Cholan-24-oate;3a,12a-dihydroxy-5a-Cholan-24-oic acid;8,14-epoxy-3a,12a-dihydroxy-5b,8x,14x-cholan-24-oate;8,14-epoxy-3a,12a-dihydroxy-5b,8x,14x-cholan-24-oic acid;4-(3,12-dihydroxy-10,13-dimethyl-tetradecahydro-20-oxa-cyclopropa[8,14]cyclopenta[a]phenanthren-17-yl)-pentanoate;4-(3,12-dihydroxy-10,13-dimethyl-tetradecahydro-20-oxa-cyclopropa[8,14]cyclopenta[a]phenanthren-17-yl)-pentanoic acid

Chemical Property of 5a-Allodeoxycholate

Chemical Property:

• Vapor Pressure: 2.98E-14mmHg at 25°C
• Boiling Point: 547.1°C at 760 mmHg
• Flash Point: 298.8°C
• PSA: 77.76000
• Density: 1.128g/cm³
• LogP: 4.47790
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 392.29265975
• Heavy Atom Count: 28
• Complexity: 605

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)C1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C
• Uses: Allodeoxycholic Acid has been used in the nutrient-sensitized screening for drugs that shift energy metabolism from mitochondrial respiration to glycolysis.

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