8-O-Acetylharpagide

Base Information

• Chemical Name: 8-O-Acetylharpagide
• CAS No.: 6926-14-3
• Molecular Formula: C17H26 O11
• Molecular Weight: 406.38
• Hs Code.: 29389090
• DSSTox Substance ID: DTXSID101346466
• Nikkaji Number: J38.474G
• Wikidata: Q104391699
• Metabolomics Workbench ID: 142130
• ChEMBL ID: CHEMBL523290
• Mol file: 6926-14-3.mol

Synonyms:8-O-acetylharpagid;8-O-acetylharpagide

Chemical Property of 8-O-Acetylharpagide

Chemical Property:

• Vapor Pressure: 1.96E-15mmHg at 25°C
• Melting Point: 227-229℃
• Boiling Point: 571.4°C at 760 mmHg
• PKA: 11.88±0.70(Predicted)
• Flash Point: 201.8°C
• PSA: 175.37000
• Density: 1.58
• LogP: -2.89340
• Storage Temp.: ?20°C
• XLogP3: -2.7
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 406.14751164
• Heavy Atom Count: 28
• Complexity: 626

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Acetylharpagide ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C
• Isomeric SMILES: CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C
• Uses: 3-Acetylharpagide is an iridoid glycoside displaying antibacterial, antiinflammatory and antiviral effects.