Digoxigenin monodigitoxoside

Base Information

• Chemical Name: Digoxigenin monodigitoxoside
• CAS No.: 5352-63-6
• Molecular Formula: C29H44O8
• Molecular Weight: 520.664
• UNII: TP62PJG6J3
• DSSTox Substance ID: DTXSID901309084
• Nikkaji Number: J292.892B
• Wikidata: Q27132657
• Metabolomics Workbench ID: 62816
• ChEMBL ID: CHEMBL1150
• Mol file: 5352-63-6.mol

Synonyms:digoxigenin monodigitoxoside;digoxigenin-mono(digitoxoside);digoxigeninmonodigitoxoside

Chemical Property of Digoxigenin monodigitoxoside

Chemical Property:

• Melting Point: 228-230oC
• Boiling Point: 708.3°Cat760mmHg
• PKA: 13.68±0.70(Predicted)
• Flash Point: 230.5°C
• PSA: 125.68000
• Density: 1.31g/cm³
• LogP: 2.45610
• Storage Temp.: Hygroscopic, -20?C Freezer, Under Inert Atmosphere
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 520.30361836
• Heavy Atom Count: 37
• Complexity: 952

Purity/Quality:

99%, ^*data from raw suppliers

Digoxigenin monodigitoxoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)O
• Isomeric SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O

Technology Process of Digoxigenin monodigitoxoside

There total 5 articles about Digoxigenin monodigitoxoside 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: 88.0%

C35H52O11 (161744-35-0) → Digoxigenin mono-digitoside (5352-63-6)

Guidance literature:

With 5-aminopentanoic acid; In methanol; for 12h; Ambient temperature;

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

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

Reference yield:

digoxin (20830-75-5) → Digoxigenin mono-digitoside (5352-63-6)

Guidance literature:

With aqueous acid;

DOI:10.1007/BF01177965

upstream raw materials:

digoxin

C₃₅H₅₂O₁₁

Digoxigenin bisdigitoxide

Digoxin dialdehyde

Downstream raw materials:

digoxigenin

Refernces

• 1、 Salphati, Laurent,Benet, Leslie Z.. "Metabolism of digoxin and digoxigenin digitoxosides in rat liver microsomes: Involvement of cytochrome P4503A". . p. 171 - 185. Retrieved 2007/10/03.