3-Formyl-gitaloxigenin

Base Information

• Chemical Name: 3-Formyl-gitaloxigenin
• CAS No.: 1256-58-2
• Molecular Formula: C25H34 O7
• Molecular Weight: 446.541
• DSSTox Substance ID: DTXSID00925183
• Mol file: 1256-58-2.mol

Synonyms:3-Formyl-gitaloxigenin;3-16-Formyl-gitoxigenin;BRN 0062377;3-Formylgitaloxigenin;3-beta,14,16-beta-Trihydroxy-5-beta-card-20(22)-enolide 3,16-diformate;5-beta-CARD-20(22)-ENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 3,16-DIFORMATE;Card-20(22)-enolide, 3,16-bis(formyloxy)-14-hydroxy-, (3-beta,5-beta,16-beta)-;1256-58-2;DTXSID00925183;LS-52514;3,16-Bis(formyloxy)-14-hydroxycard-20(22)-enolide

Chemical Property of 3-Formyl-gitaloxigenin

Chemical Property:

• Vapor Pressure: 1.86E-16mmHg at 25°C
• Boiling Point: 591.5°C at 760 mmHg
• Flash Point: 197.4°C
• Density: 1.27g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 446.23045342
• Heavy Atom Count: 32
• Complexity: 838

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)OC=O)O)C)OC=O
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC=O)O)C)OC=O

Technology Process of 3-Formyl-gitaloxigenin

There total 2 articles about 3-Formyl-gitaloxigenin 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: 18.0%

formyl acetic anhydride (2258-42-6) + gitoxigenin (545-26-6) → ditaloxigenin 16β-formate (514-21-6) + ditoxigenin 3β-formate (1253-23-2) + gitoxigenin 3β,16β-diformate (1256-58-2)

Guidance literature:

With sodium formate; In N,N-dimethyl-formamide; for 1h; Ambient temperature;

DOI:10.1021/jm00156a017

Reference yield:

formic acid (64-18-6) + acetone (67-64-1) + gitoxigenin (545-26-6) → ditaloxigenin 16β-formate (514-21-6) + ditoxigenin 3β-formate (1253-23-2) + gitoxigenin 3β,16β-diformate (1256-58-2)

Guidance literature:

upstream raw materials:

formic acid

acetone

gitoxigenin

formyl acetic anhydride