2-(((3alpha,5beta,7alpha,12alpha)-7-((4-Azidobenzoyl)amino)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid

Base Information

• Chemical Name: 2-(((3alpha,5beta,7alpha,12alpha)-7-((4-Azidobenzoyl)amino)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid
• CAS No.: 125378-99-6
• Molecular Formula: C33H49 N5 O7 S
• Molecular Weight: 659.83646
• DSSTox Substance ID: DTXSID90925117
• Mol file: 125378-99-6.mol

Synonyms:ABATC;azidobenzamidotaurocholate

Chemical Property of 2-(((3alpha,5beta,7alpha,12alpha)-7-((4-Azidobenzoyl)amino)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: g/cm³
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 659.33527009
• Heavy Atom Count: 46
• Complexity: 1280

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)NC(=O)C5=CC=C(C=C5)N=[N+]=[N-])O)C
• Isomeric SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)NC(=O)C5=CC=C(C=C5)N=[N+]=[N-])O)C