3alpha-Acetoxy-12-oxo-5beta-cholane-24-oic acid

Base Information

• Chemical Name: 3alpha-Acetoxy-12-oxo-5beta-cholane-24-oic acid
• CAS No.: 66874-05-3
• Molecular Formula: C₂₆H₄₀O₅
• Molecular Weight: 432.601
• European Community (EC) Number: 662-952-9
• DSSTox Substance ID: DTXSID701245462
• Nikkaji Number: J992.795F
• Mol file: 66874-05-3.mol

Synonyms:SCHEMBL7992616;DTXSID701245462;66874-05-3;3alpha-Acetoxy-12-oxo-5beta-cholane-24-oic acid;(3alpha,5beta)-3-(Acetyloxy)-12-oxocholan-24-oic acid

Chemical Property of 3alpha-Acetoxy-12-oxo-5beta-cholane-24-oic acid

Chemical Property:

• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 432.28757437
• Heavy Atom Count: 31
• Complexity: 746

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C