Sophoranone

Base Information

• Chemical Name: Sophoranone
• CAS No.: 23057-55-8
• Molecular Formula: C30H36 O4
• Molecular Weight: 460.613
• DSSTox Substance ID: DTXSID60331625
• Nikkaji Number: J16.243D
• Wikidata: Q27108307
• Metabolomics Workbench ID: 27199
• ChEMBL ID: CHEMBL3314594
• Mol file: 23057-55-8.mol

Synonyms:sophoranone

Chemical Property of Sophoranone

Chemical Property:

• Vapor Pressure: 3.29E-17mmHg at 25°C
• Boiling Point: 644.5°C at 760 mmHg
• PKA: 8.25±0.40(Predicted)
• Flash Point: 208.5°C
• PSA: 66.76000
• Density: 1.117g/cm³
• LogP: 7.33040
• XLogP3: 8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 460.26135963
• Heavy Atom Count: 34
• Complexity: 752

Purity/Quality:

≥98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
• Isomeric SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C

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