Roxburghine B

Base Information

• Chemical Name: Roxburghine B
• CAS No.: 27932-46-3
• Molecular Formula: C31H32 N4 O2
• Molecular Weight: 492.6114
• DSSTox Substance ID: DTXSID00331740
• Wikidata: Q27108178

Synonyms:Roxburghine B;27932-46-3;methyl (1S,2R,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate;C09237;CHEBI:8903;DTXSID00331740;Q27108178

Chemical Property of Roxburghine B

Chemical Property:

• Melting Point: 255°C
• PSA: 64.36000
• LogP: 4.90430
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 492.25252628
• Heavy Atom Count: 37
• Complexity: 969

Purity/Quality:

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• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58
• Isomeric SMILES: C[C@]12[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58
• Description: Also present in the leaves of Uncaria gambier, this alkaloid has [α]20D - 350° (MeOH). The ultraviolet spectrum in EtOH has absorption maxima at 226, 283 and 291 m/l. The absolute configuration has been shown by NMR spectroscopy to be that given above.

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