Tetraneurin A

Base Information

• Chemical Name: Tetraneurin A
• CAS No.: 22621-72-3
• Molecular Formula: C17H22 O6
• Molecular Weight: 322.353
• DSSTox Substance ID: DTXSID40177144
• Nikkaji Number: J15.963H
• Wikidata: Q27108412
• Metabolomics Workbench ID: 68326
• ChEMBL ID: CHEMBL374816
• Mol file: 22621-72-3.mol

Synonyms:Tetraneurin A;22621-72-3;tetraneurin-A;CHEBI:9498;CHEMBL374816;C09559;[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate;AC1L5BPC;DTXSID40177144;Q27108412;[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate;10.alpha.H-Ambros-11(13)-en-12-oic acid, 1,6.beta.,14-trihydroxy-4-oxo-, .gamma.-lactone, 14-acetate;Azuleno[4,5-b]furan-2,9-dione, 6-[(acetyloxy)methyl]decahydro-6a-hydroxy-9a-methyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-

Chemical Property of Tetraneurin A

Chemical Property:

• Vapor Pressure: 3.52E-12mmHg at 25°C
• Boiling Point: 502°Cat760mmHg
• Flash Point: 182.1°C
• PSA: 89.90000
• Density: 1.28g/cm³
• LogP: 1.15760
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 322.14163842
• Heavy Atom Count: 23
• Complexity: 596

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C
• Isomeric SMILES: CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C