3-Epidigitoxigenin

Base Information

• Chemical Name: 3-Epidigitoxigenin
• CAS No.: 545-52-8
• Molecular Formula: C23H34O4
• Molecular Weight: 374.521
• ChEMBL ID: CHEMBL3250509
• DSSTox Substance ID: DTXSID901272100
• Metabolomics Workbench ID: 130879
• Nikkaji Number: J72.638I
• Wikidata: Q105345166
• Mol file: 545-52-8.mol

Synonyms:3-epi-digitoxigenin;545-52-8;3-Epidigitoxigenin;epi-Digitoxigenin;3-alpha-Digitoxigenin;3-alpha-Hydroxydigitoxigenin;SCHEMBL9275490;(3-alpha,5-beta)-3,14-Dihydroxycard-20(22)-enolide;CHEMBL3250509;DTXSID901272100;HY-N12438;CS-0906695;3a,14b-dihydroxy-5b-carda-20(22)-dienolid;(3alpha,5beta)-3,14-Dihydroxycard-20(22)-enolide;5-beta-CARD-20(22)-ENOLIDE, 3-alpha,14-DIHYDROXY-;Card-20(22)-enolide, 3,14-dihydroxy-, (3-alpha,5-beta)-

Chemical Property of 3-Epidigitoxigenin

Chemical Property:

• Vapor Pressure: 2.36E-14mmHg at 25°C
• Melting Point: 282-284 °C
• Boiling Point: 549.3°Cat760mmHg
• PKA: 14.93±0.70(Predicted)
• Flash Point: 188.2°C
• PSA: 66.76000
• Density: 1.231g/cm³
• LogP: 3.60430
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 374.24570956
• Heavy Atom Count: 27
• Complexity: 686

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O
• Isomeric SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O

Technology Process of 3-Epidigitoxigenin

There total 35 articles about 3-Epidigitoxigenin 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:

(+)-digitoxigenin (143-62-4) → digitoxigenone (1102-88-1) + 3α,14-dihydroxy-5β,14β-card-20(22)-enolide (545-52-8)

Guidance literature:

With 17-day-old Digitalis purpurea cell suspension cultures; In various solvent(s); for 120h;

DOI:10.1016/0031-9422(80)87008-7

Reference yield:

→ digitoxigenin (143-62-4,466-08-0,466-09-1,508-88-3,545-52-8,663-97-8,6788-34-7,7163-59-9,24511-72-6,26703-59-3,38771-50-5)

Guidance literature:

Verb. 2g, CH3OH, H2SO4;

DOI:10.1021/jo00442a029

Reference yield:

→ digitoxigenin (143-62-4,466-08-0,466-09-1,508-88-3,545-52-8,663-97-8,6788-34-7,7163-59-9,24511-72-6,26703-59-3,38771-50-5)

Guidance literature:

aus Anhydroperiplogenone (III), LiBH4;

upstream raw materials:

(+)-digitoxigenin

digitoxigenin

Gitoxigenin 3-O-monodigitalosideglucoside, or digitalinum verum

digitoxin

Downstream raw materials:

O³-Benzoyl-3-epi-digitoxigenin

3-deoxy-3-mercaptoacetyl-digitoxigenin

3-epi-O-p-toluenesulfonyl-digitoxigenin

3-epidigitoxigenin