Bruceanol B

Base Information

• Chemical Name: Bruceanol B
• CAS No.: 101391-05-3
• Molecular Formula: C27H36 O11
• Molecular Weight: 536.57
• DSSTox Substance ID: DTXSID90906123
• Wikipedia: Bruceanol B,Bruceanol_B
• Wikidata: Q82874790
• NCI Thesaurus Code: C1764
• Mol file: 101391-05-3.mol

Synonyms:bruceanol B;bruceanol-B

Chemical Property of Bruceanol B

Chemical Property:

• Vapor Pressure: 7.28E-24mmHg at 25°C
• Boiling Point: 718.8°Cat760mmHg
• Flash Point: 236.7°C
• PSA: 165.89000
• Density: 1.41g/cm³
• LogP: 0.21620
• XLogP3: 1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 536.22576196
• Heavy Atom Count: 38
• Complexity: 1080

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OC1C2C34COC2(C(C(C3C5(C(CC4OC1=O)C(=CC(=O)C5O)C)C)O)O)C(=O)OC
• Isomeric SMILES: CCCCCC(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4C2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C(=O)OC