Bruceanol A

Base Information

• Chemical Name: Bruceanol A
• CAS No.: 101391-06-4
• Molecular Formula: C28H30 O11
• Molecular Weight: 542.53
• DSSTox Substance ID: DTXSID50906124
• Wikipedia: Bruceanol A,Bruceanol_A
• NCI Thesaurus Code: C1765
• Mol file: 101391-06-4.mol

Synonyms:bruceanol A;bruceanol-A

Chemical Property of Bruceanol A

Chemical Property:

• Vapor Pressure: 2.95E-24mmHg at 25°C
• Boiling Point: 759.7°Cat760mmHg
• Flash Point: 253.5°C
• Density: 1.51g/cm³
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 542.17881177
• Heavy Atom Count: 39
• Complexity: 1140

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O
• Isomeric SMILES: CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O