Bruceoside A

Base Information

• Chemical Name: Bruceoside A
• CAS No.: 63306-30-9
• Molecular Formula: C₃₂H₄₂O₁₆
• Molecular Weight: 682.676
• DSSTox Substance ID: DTXSID80979402
• Nikkaji Number: J34.279C
• Wikidata: Q27105982
• Metabolomics Workbench ID: 68938
• ChEMBL ID: CHEMBL504960
• Mol file: 63306-30-9.mol

Synonyms:bruceoside A

Chemical Property of Bruceoside A

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 184-189 °C
• Boiling Point: 895.2°C at 760 mmHg
• PKA: 12.42±0.70(Predicted)
• Flash Point: 284°C
• PSA: 245.04000
• Density: 1.55g/cm³
• LogP: -2.36860
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 682.24728525
• Heavy Atom Count: 48
• Complexity: 1440

Purity/Quality:

98% ^*data from raw suppliers

BruceosideA ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC
• Isomeric SMILES: C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC