Metildigoxin

Base Information

• Chemical Name: Metildigoxin
• CAS No.: 30685-43-9
• Deprecated CAS: 25896-11-1
• Molecular Formula: C42H66 O14
• Molecular Weight: 794.978
• European Community (EC) Number: 250-292-0
• UNII: I7GG1YUC5V
• DSSTox Substance ID: DTXSID0023294
• Nikkaji Number: J4.091F
• Wikipedia: Metildigoxin
• Wikidata: Q550017
• NCI Thesaurus Code: C170170
• Metabolomics Workbench ID: 144291
• ChEMBL ID: CHEMBL1697843
• Mol file: 30685-43-9.mol

Synonyms:4''' O Methyldigoxin;4'''-O-Methyldigoxin;Bemecor;beta Methyldigoxin;beta-Methyldigoxin;Lanirapid;Lanitop;Medigoxin;Medixin;Methyldigoxin;Metildigoxin

Chemical Property of Metildigoxin

Chemical Property:

• Melting Point: 200-202°C (dec.)
• Refractive Index: 1.6130 (estimate)
• Boiling Point: 914.1°Cat760mmHg
• PKA: 13.50±0.70(Predicted)
• Flash Point: 270.5°C
• PSA: 192.06000
• Density: 1.33g/cm³
• LogP: 2.87220
• Storage Temp.: Hygroscopic, Refrigerator, Under Inert Atmosphere
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 794.44525677
• Heavy Atom Count: 56
• Complexity: 1460

Purity/Quality:

β-MethylDigoxin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
• Isomeric SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
• Uses: Cardiotonic. Obtained by the O-methylation of Digoxin.
• Therapeutic Function: Cardiotonic

Technology Process of Metildigoxin

There total 1 articles about Metildigoxin 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: 74.63%

→ methyldigoxin (30685-43-9)

Guidance literature:

Reference yield:

methyldigoxin (30685-43-9) → MDx3 12-hemisuccinate p-nitrophenyl ester (528869-22-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 13.6 percent / dicyclohexylcarbodiimide / pyridine / 73 h / 60 °C

2: 48.1 percent / dicyclohexylcarbodiimide / dioxane / 7 h / 20 °C

With dicyclohexyl-carbodiimide; In 1,4-dioxane; pyridine;

DOI:10.1248/bpb.25.1251

Downstream raw materials:

MDx₃ 12-hemisuccinate p-nitrophenyl ester

Refernces

• 1、 -. "Process for preparing β-methyldigoxin". . . Retrieved 2008/06/13.