3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide

Base Information

• Chemical Name: 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide
• CAS No.: 36405-85-3
• Molecular Formula: C26H34O9
• Molecular Weight: 490.54276
• NSC Number: 135079
• DSSTox Substance ID: DTXSID70957754
• Mol file: 36405-85-3.mol

Synonyms:36405-85-3;3-(acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide;NSC135079;BERSALDEGENIN,16B-HYDROXY- 3-ACETATE;DTXSID70957754;NSC-135079

Chemical Property of 3-(Acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide

Chemical Property:

• Vapor Pressure: 4.68E-22mmHg at 25°C
• Boiling Point: 690.4°C at 760 mmHg
• Flash Point: 231.1°C
• PSA: 154.50000
• Density: 1.42g/cm³
• LogP: 1.04820
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 490.22028266
• Heavy Atom Count: 35
• Complexity: 1000

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CC(C2(C3CCC4(C(C(CC4(C3CCC2(C1)O)O)O)C5=COC(=O)C=C5)C)C=O)O