Auriculine

Base Information

• Chemical Name: Auriculine
• CAS No.: 22595-00-2
• Molecular Formula: C31H45 N O8
• Molecular Weight: 559.6909
• DSSTox Substance ID: DTXSID00331922
• Nikkaji Number: J2.772.237G
• Wikidata: Q27105885
• Metabolomics Workbench ID: 69424
• Mol file: 22595-00-2.mol

Synonyms:Auriculine;22595-00-2;[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate;C10280;AC1L9DA5;CHEBI:2928;DTXSID00331922;Q27105885;[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate

Chemical Property of Auriculine

Chemical Property:

• Vapor Pressure: 6.81E-22mmHg at 25°C
• Boiling Point: 722.2°C at 760 mmHg
• Flash Point: 390.6°C
• PSA: 128.92000
• Density: 1.27g/cm³
• LogP: 2.46170
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 559.31451739
• Heavy Atom Count: 40
• Complexity: 870

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)CC=C(C)C)C(=O)OCC3CCN4C3CCC4)C
• Isomeric SMILES: CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC[C@H]3CCN4[C@@H]3CCC4)C

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