Hetisan-6,11-beta,15-beta-triol

Base Information

• Chemical Name: Hetisan-6,11-beta,15-beta-triol
• CAS No.: 27901-01-5
• Molecular Formula: C₂₀H₂₇NO₃
• Molecular Weight: 329.439
• DSSTox Substance ID: DTXSID10950582
• Wikidata: Q82928697
• Mol file: 27901-01-5.mol

Synonyms:hetisan-6,11,15-triol;pseudokobusine

Chemical Property of Hetisan-6,11-beta,15-beta-triol

Chemical Property:

• Melting Point: 271 °C (decomp)
• Boiling Point: °Cat760mmHg
• PKA: 13.50±0.70(Predicted)
• Flash Point: °C
• PSA: 63.93000
• Density: 1.46g/cm³
• LogP: 1.05110
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 329.19909372
• Heavy Atom Count: 24
• Complexity: 724

Purity/Quality:

PSEUDOKOBUSINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCCC34C1C5(CC67C3C(C(CC6C4N5C2)C(=C)C7O)O)O
• Isomeric SMILES: C[C@]12CCC[C@@]34[C@H]1[C@@]5(CC67[C@@H]3[C@@H](C(CC6C4N5C2)C(=C)[C@@H]7O)O)O
• Description: An atisine alkaloid, this base is found in Aconitum yesoensis Nakai and A. luci_x0002_dusculum Nakai. The nitrogen atom is tertiary and three hydroxyl groups are present, the alkaloid also yielding a methiodide, m.p. 27SoC (dec.); an ethiodide, m.p. above 290°C and the tribenzoyl derivative, colourless crystals, m.p. 131- 6°C. Like most of the atisine bases, this alkaloid is relative non-toxic.