Serpentine (alkaloid)

Base Information

• Chemical Name: Serpentine (alkaloid)
• CAS No.: 131-07-7
• Molecular Formula: C₂₁H₂₉N₂O₃
• Molecular Weight: 348.43
• UNII: B503RKE34F
• DSSTox Substance ID: DTXSID80927029
• Nikkaji Number: J247.674F
• Wikipedia: Serpentine_(alkaloid)
• Wikidata: Q25212241
• Mol file: 131-07-7.mol

Synonyms:3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19a-methyl-20a-oxayohimbanium;alstonine;serpentine;serpentine (alkaloid);serpentine (alkaloid), (19alpha,20alpha)-hydroxide inner salt;serpentine (alkaloid), (19alpha,20alpha)-isomer;serpentine (alkaloid), hydrogen tartrate (1:1) salt;serpentine (alkaloid), hydroxide inner salt

Chemical Property of Serpentine (alkaloid)

Chemical Property:

• Melting Point: 158° (air-dried); mp 175° (after drying at 120° in a high vacuum, but still not entirely solvent-free)
• Refractive Index: 1.6500 (estimate)
• Boiling Point: 490.09°C (rough estimate)
• PSA: 52.30000
• Density: 1.1379 (rough estimate)
• LogP: 2.50180
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 348.14739250
• Heavy Atom Count: 26
• Complexity: 606

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s): 3
• Hazard Codes: 3

MSDS Files:

Useful:

• Canonical SMILES: CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC
• Isomeric SMILES: C[C@H]1[C@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC