Centapicrin

Base Information

• Chemical Name: Centapicrin
• CAS No.: 59193-73-6
• Molecular Formula: C25H28O12
• Molecular Weight: 520.4826
• DSSTox Substance ID: DTXSID60207932
• Wikidata: Q83081951
• Mol file: 59193-73-6.mol

Synonyms:Centapicrin;59193-73-6;Benzoic acid, 3-hydroxy-, 2'-ester with 6-((3-O-acetyl-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-one, (4aS-(4aalpha,5beta,6alpha))-;DTXSID60207932

Chemical Property of Centapicrin

Chemical Property:

• Vapor Pressure: 2.73E-24mmHg at 25°C
• Boiling Point: 760.2°Cat760mmHg
• Flash Point: 256.5°C
• PSA: 167.28000
• Density: 1.46g/cm³
• LogP: 0.76410
• XLogP3: 1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 520.15807632
• Heavy Atom Count: 37
• Complexity: 902

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1C(C(OC(C1O)OC2C(C3CCOC(=O)C3=CO2)C=C)COC4=CC=CC(=C4)C(=O)O)O
• Isomeric SMILES: CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)COC4=CC=CC(=C4)C(=O)O)O

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