Ligularizine

Base Information

• Chemical Name: Ligularizine
• CAS No.: 90364-92-4
• Molecular Formula: C21H29NO8
• Molecular Weight: 423.4569
• Wikidata: Q105241629
• Mol file: 90364-92-4.mol

Synonyms:Ligularizine;12-Epipetasitenine acetate;CCRIS 5788;90364-92-4;[(1R,3'R,6R,7S,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, 15,20-dihydro-12-(acetyloxy)-15,20-epoxy-4-methyl-, (12-beta,15-beta,20S);C21-H29-N-O8;AKOS040734118;LS-144734

Chemical Property of Ligularizine

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:

99% ^*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]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C

Technology Process of Ligularizine

There total 2 articles about Ligularizine 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

Reference yield:

neoligularidine (53092-44-7,60872-63-1,90364-91-3) → ligularizine (90364-92-4)

Guidance literature:

With formic acid; dihydrogen peroxide; for 216h; Yield given; Ambient temperature;

DOI:10.1248/cpb.32.475

upstream raw materials:

neoligularidine