Digoxigenin bisdigitoxoside
Basic information
- CAS
5297-05-2- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O- InChIKey
NTSBMKIZRSBFTA-AIDOXSFESA-N- Molecular formula
- C35H54O11
- Average molar mass
- 650.8 g/mol
- Monoisotopic mass
- 650.36661253
Overview
Digoxigenin bisdigitoxoside is a cardenolide glycoside.
Names & identifiers
- Preferred name
- Digoxigenin bisdigitoxoside
- IUPAC
- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- digoxigenin-bis(digitoxoside)
- Molecular formula
- C35H54O11
- Molecular weight
- 650.8
Names & synonyms
Digoxigenin bisdigitoxoside5297-05-2Digoxigenin-bis(digitoxoside)BisdigoxigeninPPY8HS8NF33-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-((2R,4S,5S,6R)-5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-oneRefChem:920188(3 beta,5 beta,12 beta)-3-((2,6-dideoxy-4-O-(2,6-dideoxy-beta-D-ribo-hexopyranosyl)-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxycard-20(22)-enolide226-143-0Digoxin EP Impurity FDigoxigenin bis-digitoxiside
Show more names
BisdigitoxosideEinecs 226-143-0Digoxigenin Bisdigitoxide
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,200
Physicochemical properties
- Melting point
- 260 · 260-262°C
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO: slightly soluble; Methanol: slightly soluble w/ sonication
- form
- A solid
- Boiling point
- 826 · 826.0±65.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 13.52 · 13.52±0.70(Predicted)
- Stability
- Hygroscopic
- FDA UNII
- 8 HS8NF3 · PPY8HS8NF3
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H300
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Pharmacology
Metabolism/MetabolitesDigoxigenin Bisdigitoxoside is a known human metabolite of digitoxin.
Applications
UsesA metabolite of Digoxin (Dx)
Additional notes
DefinitionChEBI: Digoxigenin bisdigitoxoside is a cardenolide glycoside.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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