16-Formyldigitalinum verum

Base Information

• Chemical Name: 16-Formyldigitalinum verum
• CAS No.: 73987-01-6
• Molecular Formula: C42H64 O15
• Molecular Weight: 824.952
• Mol file: 73987-01-6.mol

Synonyms:16-Formyldigitalinum verum;Digitoxin, 16-formate;73987-01-6;Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-16-(formyloxy)-14-hydroxy-, (3.beta.,5.beta.)-

Chemical Property of 16-Formyldigitalinum verum

Chemical Property:

• Boiling Point: 911.9oC at 760 mmHg
• Flash Point: 269.5oC
• PSA: 209.13000
• Density: 1.36g/cm3
• LogP: 3.03470
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 808.42452133
• Heavy Atom Count: 57
• Complexity: 1510

Purity/Quality:

16-FORMYLDIGITALINUM VERUM 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2CC(OC(C2OC3CC(C(C(O3)C)O)O)C)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC=O)O)C)C)O)O
• Isomeric SMILES: C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(CC([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)O)O