Acetyldigitoxin

Base Information

• Chemical Name: Acetyldigitoxin
• CAS No.: 1111-39-3
• Molecular Formula: C43H66 O14
• Molecular Weight: 806.989
• European Community (EC) Number: 214-178-4
• UNII: 0ZV4Q4L2FU
• Nikkaji Number: J217.225I
• Wikipedia: Acetyldigitoxin
• Wikidata: Q4673299
• NCI Thesaurus Code: C65212
• Pharos Ligand ID: QU5FW1LGKBLA
• Metabolomics Workbench ID: 42853
• ChEMBL ID: CHEMBL3545057
• Mol file: 1111-39-3.mol

Synonyms:Acedoxin;Acetyldigitoxin;Acetyldigitoxins;Adicin;alpha Acetyldigitoxin;alpha-Acetyldigitoxin;Desglucolanatosides A;Digitoxin Monoacetate;Monoacetate, Digitoxin

Chemical Property of Acetyldigitoxin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 217-221°
• Refractive Index: 1.6130 (estimate)
• Boiling Point: 902.2ºC at 760 mmHg
• Flash Point: 265ºC
• PSA: 188.90000
• Density: 1.31g/cm3
• LogP: 3.81810
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 9
• Exact Mass: 806.44525677
• Heavy Atom Count: 57
• Complexity: 1520

Purity/Quality:

98%,99%, ^*data from raw suppliers

Digitoxin3''''''-Acetate ^*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)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)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]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]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O
• Therapeutic Function: Cardiotonic

Technology Process of Acetyldigitoxin

There total 6 articles about Acetyldigitoxin 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: 65.0%

Lanatoside A → acetyldigitoxin (1111-39-3)

Guidance literature:

With flax-seed enzyme; In water; at 37 ℃; for 48h;

DOI:10.1002/ardp.19873200818

Reference yield:

3',4'-di-O-acetyl digitoxin (25876-27-1) → acetyldigitoxin (1111-39-3)

Guidance literature:

With water; potassium carbonate; In methanol; at -20 ℃;

DOI:10.1016/j.tetlet.2010.07.036

Reference yield:

→ acetyldigitoxin (1111-39-3)

Guidance literature:

With methanol;

DOI:10.1002/hlca.19520350431

upstream raw materials:

pyridine

digitoxin

3',4'-di-O-acetyl digitoxin

Downstream raw materials:

3-dehydrodigoxigenin

digoxigenin

Digitoxigenin

digitoxin

Refernces

• 1、 SATOH,OYAMA,OKUMURA. "Studies on digitalis glycoside; acetyldigitoxin-alpha from digitoxin.". . p. 627 - 627. Retrieved 1957.
• 2、 Yoshida, Keisuke,Furuta, Takumi,Kawabata, Takeo. "Perfectly regioselective acylation of a cardiac glycoside, digitoxin, via catalytic amplification of the intrinsic reactivity". body text. p. 4830 - 4832. Retrieved 2010/10/02.