Thermorubin

Base Information

• Chemical Name: Thermorubin
• CAS No.: 37577-75-6
• Molecular Formula: C₃₂H₂₄O₁₂
• Molecular Weight: 600.535
• UNII: UE3QVK518U
• Wikidata: Q27121230
• Metabolomics Workbench ID: 57008
• ChEMBL ID: CHEMBL2261578
• Mol file: 37577-75-6.mol

Synonyms:thermorubin

Chemical Property of Thermorubin

Chemical Property:

• Boiling Point: 941.5°Cat760mmHg
• Flash Point: 309.3°C
• PSA: 190.03000
• Density: 1.522g/cm³
• LogP: 4.72330
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 600.12677620
• Heavy Atom Count: 44
• Complexity: 1190

Purity/Quality:

95% ^*data from raw suppliers

Thermorubin ≥85%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C2C(=CC3=CC(=C(C(=C31)OC)C(=O)C=C(C4=CC=CC=C4O)O)CC(=O)O)C=C5C=C(OC(=O)C5=C2O)C(=O)OC
• Isomeric SMILES: COC1=C2C(=CC3=CC(=C(C(=C31)OC)C(=O)/C=C(/C4=CC=CC=C4O)\O)CC(=O)O)C=C5C=C(OC(=O)C5=C2O)C(=O)OC