Acetylbarlerin

Base Information

• Chemical Name: Acetylbarlerin
• CAS No.: 57420-45-8
• Molecular Formula: C21H30O13
• Molecular Weight: 490.4551
• DSSTox Substance ID: DTXSID20206007
• Wikidata: Q83079750

Synonyms:Acetylbarlerin;57420-45-8;Cyclopenta(c)pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-;DTXSID20206007;C21H30O13;C21-H30-O13

Chemical Property of Acetylbarlerin

Chemical Property:

• Vapor Pressure: 8.47E-19mmHg at 25°C
• Boiling Point: 635.1°Cat760mmHg
• Flash Point: 214.2°C
• Density: 1.47g/cm³
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 490.16864101
• Heavy Atom Count: 34
• Complexity: 828

Purity/Quality:

Safty Information:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C
• Isomeric SMILES: CC(=O)O[C@H]1C[C@]([C@H]2[C@@H]1C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C

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