Digoxigenin bisdigitoxoside

Base Information

• Chemical Name: Digoxigenin bisdigitoxoside
• CAS No.: 5297-05-2
• Molecular Formula: C₃₅H₅₄O₁₁
• Molecular Weight: 650.807
• European Community (EC) Number: 226-143-0
• UNII: PPY8HS8NF3
• DSSTox Substance ID: DTXSID80967440
• Nikkaji Number: J292.893K
• Wikidata: Q82950036
• Metabolomics Workbench ID: 198981
• ChEMBL ID: CHEMBL1151
• Mol file: 5297-05-2.mol

Synonyms:digoxigenin bisdigitoxoside;digoxigenin-bis(digitoxoside)

Chemical Property of Digoxigenin bisdigitoxoside

Chemical Property:

• Melting Point: 260-262°C
• Boiling Point: 826°Cat760mmHg
• PKA: 13.52±0.70(Predicted)
• Flash Point: 256.9°C
• PSA: 164.37000
• Density: 1.34g/cm³
• LogP: 2.33710
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 650.36661253
• Heavy Atom Count: 46
• Complexity: 1200

Purity/Quality:

99% ^*data from raw suppliers

Digoxigenin bisdigitoxoside ^*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)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O
• 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]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)C)C)O)O
• Uses: A metabolite of Digoxin (Dx)

Technology Process of Digoxigenin bisdigitoxoside

There total 3 articles about Digoxigenin bisdigitoxoside 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: 93.0%

Digoxin dialdehyde (58994-85-7) → Digoxigenin bisdigitoxide (5297-05-2,96386-76-4)

Guidance literature:

With 6-aminohexanoic acid; In methanol; for 12h; Ambient temperature;

DOI:10.1016/0040-4039(94)02212-T

Reference yield:

digoxin (20830-75-5) → Digoxigenin bisdigitoxide (5297-05-2,96386-76-4)

Guidance literature:

With aqueous acid;

DOI:10.1007/BF01177965

Reference yield:

digoxin (20830-75-5) → Digoxigenin mono-digitoside (5352-63-6) + Digoxigenin bisdigitoxide (5297-05-2,96386-76-4) + digoxigenin (1672-46-4)

Guidance literature:

In water; at 37 ℃; Rate constant; pH = 1.66; in the absence and presence of 1.0E-2 M α-, β- or γ-cyclodextrins;

DOI:10.1111/j.2042-7158.1982.tb04690.x

upstream raw materials:

digoxin

Digoxin dialdehyde

Downstream raw materials:

Digoxigenin mono-digitoside

Refernces

• 1、 Haack et al.. "-". . p. 633. Retrieved 1957.
• 2、 Uekama,Fujinaga,Hirayama,Otagiri,Kurono,Ikeda. "Effect of cyclodextrins on the acid hydrolysis of digoxin.". . p. 627 - 630. Retrieved 2007/10/02.