Cimicifugic acid A

Base Information

• Chemical Name: Cimicifugic acid A
• CAS No.: 205114-65-4
• Molecular Formula: C21H20O11
• Molecular Weight: 448.3769
• UNII: 0S0MJU107Z
• DSSTox Substance ID: DTXSID101347721
• Nikkaji Number: J936.736E
• Wikidata: Q27237154
• Metabolomics Workbench ID: 141581
• ChEMBL ID: CHEMBL517537
• Mol file: 205114-65-4.mol

Synonyms:cimicifugic acid;cimicifugic acid A;cimicifugic acid B;cimicifugic acid C;cimicifugic acid D;cimicifugic acid Gst;cimicifugic aicd E

Chemical Property of Cimicifugic acid A

Chemical Property:

• Vapor Pressure: 4.92E-23mmHg at 25°C
• Refractive Index: 1.69
• Boiling Point: 740.6 °C at 760 mmHg
• Flash Point: 259.3 °C
• Density: 1.581g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 448.10056145
• Heavy Atom Count: 32
• Complexity: 708

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O