Abrusoside A

Base Information

• Chemical Name: Abrusoside A
• CAS No.: 124962-06-7
• Molecular Formula: C36H54 O10
• Molecular Weight: 646.81
• Nikkaji Number: J2.432.722A
• Wikidata: Q27105641
• Metabolomics Workbench ID: 35196
• ChEMBL ID: CHEMBL471718

Synonyms:3-O-beta-D-glucopyranosyl-abrusogenin;abrusoside A;abrusoside A methyl ester

Chemical Property of Abrusoside A

Chemical Property:

• Vapor Pressure: 1.18E-30mmHg at 25°C
• Boiling Point: 813.6°C at 760 mmHg
• PKA: 4.41±0.70(Predicted)
• Flash Point: 251.9°C
• PSA: 162.98000
• Density: 1.33g/cm³
• LogP: 3.57320
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 646.37169792
• Heavy Atom Count: 46
• Complexity: 1300

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C
• Isomeric SMILES: CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C

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