Contortumine

Base Information

• Chemical Name: Contortumine
• CAS No.: 131653-96-8
• Deprecated CAS: 141426-85-9
• Molecular Formula: C30H41 N O7
• Molecular Weight: 511.64964
• DSSTox Substance ID: DTXSID30927312
• Wikidata: Q82901936
• Mol file: 131653-96-8.mol

Synonyms:1,16-dimethoxy-20-ethyl-14-(4-methoxybenzoyloxy)aconitan-8,13-diol hydrochloride;TJN 505;TJN 505 hydrochloride, (1alpha,14alpha,16beta)-isomer;TJN-505

Chemical Property of Contortumine

Chemical Property:

• Vapor Pressure: 1.4E-16mmHg at 25°C
• Boiling Point: 626.9°Cat760mmHg
• Flash Point: 332.9°C
• PSA: 77.46000
• Density: 1.28g/cm³
• LogP: 3.32580
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 511.29338803
• Heavy Atom Count: 37
• Complexity: 907

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC

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