Brucein D

Base Information

• Chemical Name: Brucein D
• CAS No.: 21499-66-1
• Molecular Formula: C20H26 O9
• Molecular Weight: 410.42
• Nikkaji Number: J34.225D
• Wikidata: Q27104959
• Metabolomics Workbench ID: 68937
• ChEMBL ID: CHEMBL4759543
• Mol file: 21499-66-1.mol

Synonyms:bruceine D

Chemical Property of Brucein D

Chemical Property:

• Vapor Pressure: 2.65E-20mmHg at 25°C
• Melting Point: 294-295℃
• Boiling Point: 661.3°Cat760mmHg
• PKA: 11.55±0.70(Predicted)
• Flash Point: 235.8°C
• PSA: 153.75000
• Density: 1.6g/cm³
• LogP: -1.95320
• Storage Temp.: 2-8°C
• XLogP3: -2.4
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 410.15768240
• Heavy Atom Count: 29
• Complexity: 855

Purity/Quality:

99.5% ^*data from raw suppliers

Bruceine D 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O
• Isomeric SMILES: CC1=CC(=O)[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