Neopetasitenine

Base Information

• Chemical Name: Neopetasitenine
• CAS No.: 60409-51-0
• Molecular Formula: C21H29NO8
• Molecular Weight: 423.4569
• DSSTox Substance ID: DTXSID701316916
• Wikidata: Q76386737
• Mol file: 60409-51-0.mol

Synonyms:Neopetasitenine;Acetylfukinotoxin;60409-51-0;Florosenine (neutral) (8CI);CCRIS 5782;[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate;4,8-Secosenecionan-8,11,16-trione, 12-(acetyloxy)-15,20-epoxy-15,20-dihydro-4-methyl-, (15beta,20R)-;C21-H29-N-O8;CHEBI:168828;DTXSID701316916;AKOS040734660

Chemical Property of Neopetasitenine

Chemical Property:

• Boiling Point: 626.3°Cat760mmHg
• PKA: 6.73±0.70(Predicted)
• Flash Point: 332.6°C
• PSA: 111.74000
• Density: 1.27g/cm³
• LogP: 0.72940
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 423.18931688
• Heavy Atom Count: 30
• Complexity: 792

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
• Isomeric SMILES: C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C
• Description: A pyrrolizidine alkaloid, neopetasitenine occurs in Petasites japonicus Maxim. It has the structure given above which is based upon chemical interconversions and spectroscopic evidence. The alkaloid possesses strong hepatotoxic activity in common with most of the pyrrolizidine bases.

Technology Process of Neopetasitenine

There total 1 articles about Neopetasitenine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ Florosenin (16958-30-8,60409-51-0,90364-92-4)

Guidance literature:

Otosenin, Acetylchlorid;

DOI:10.1021/jo01273a047