Bruceine E

Base Information

• Chemical Name: Bruceine E
• CAS No.: 21586-90-3
• Molecular Formula: C20H28 O9
• Molecular Weight: 412.43
• Nikkaji Number: J34.226B
• Wikidata: Q105370892
• Metabolomics Workbench ID: 126369
• ChEMBL ID: CHEMBL2037038
• Mol file: 21586-90-3.mol

Synonyms:bruceine E

Chemical Property of Bruceine E

Chemical Property:

• Vapor Pressure: 1.16E-18mmHg at 25°C
• Boiling Point: 632.6°Cat760mmHg
• Flash Point: 223.9°C
• PSA: 60.44000
• Density: 1.6g/cm³
• LogP: 4.80750
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 412.17333247
• Heavy Atom Count: 29
• Complexity: 814

Purity/Quality:

≥98% ^*data from raw suppliers

BruceineE ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O
• Isomeric SMILES: CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O