Neodigoxin

Base Information

• Chemical Name: Neodigoxin
• CAS No.: 55576-67-5
• Molecular Formula: C41H64O14
• Molecular Weight: 781.05
• European Community (EC) Number: 259-712-7
• UNII: LAG64AW52Y
• Metabolomics Workbench ID: 199242
• Mol file: 55576-67-5.mol

Synonyms:Neodigoxin;LAG64AW52Y;96386-77-5;Digoxin impurity G [EP];UNII-LAG64AW52Y;DIGOXIN IMPURITY G [EP IMPURITY];3.BETA.-((2,6-DIDEOXY-.BETA.-D-ARABINO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE;3beta-((2,6-Dideoxy-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide;CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-.BETA.-D-ARABINO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12,14-DIHYDROXY-, (3.BETA.,5.BETA.,12.BETA.)-;Card-20(22)-enolide, 3-((o-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->4)-o-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-o-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-

Chemical Property of Neodigoxin

Chemical Property:

• Refractive Index: 1.6130 (estimate)
• Boiling Point: 661.93°C (rough estimate)
• Density: 1.1110 (rough estimate)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 7
• Exact Mass: 780.42960671
• Heavy Atom Count: 55
• Complexity: 1450

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)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]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]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
• Uses: Neodigoxin is an isomer of Digoxin (D446575), a cardiotonic.