Delavaine A

Base Information

• Chemical Name: Delavaine A
• CAS No.: 109291-57-8
• Molecular Formula: C₃₈H₅₄N₂O₁₁
• Molecular Weight: 714.854
• Wikidata: Q27106361
• Metabolomics Workbench ID: 68900
• Mol file: 109291-57-8.mol

Synonyms:Delavaine A;109291-57-8;C08674;[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]benzoate;Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-((4-methoxy-2-methyl-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-, (1alpha,6beta,14alpha,16beta)-;CHEBI:4377;Q27106361

Chemical Property of Delavaine A

Chemical Property:

• Vapor Pressure: 1.16E-27mmHg at 25°C
• Boiling Point: 809.2°Cat760mmHg
• Flash Point: 443.2°C
• Density: 1.32g/cm³
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 714.37276054
• Heavy Atom Count: 51
• Complexity: 1370

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)OC
• Isomeric SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C(C)CC(=O)OC

Technology Process of Delavaine A

There total 1 articles about Delavaine A 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:

methanol (67-56-1) + methyllycaconitine (21019-30-7) → delavaine A (109291-57-8) + delavaine B

Guidance literature:

With sodium acetate; for 96h; Heating;

upstream raw materials:

methanol

methyllycaconitine

Refernces