Neodigoxin
Basic information
- CAS
55576-67-5- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@@H]1O- InChIKey
LTMHDMANZUZIPE-TUIWDEEUSA-N- Molecular formula
- C41H64O14
- Average molar mass
- 780.9 g/mol
- Monoisotopic mass
- 780.42960671
Names & identifiers
- Preferred name
- Neodigoxin
- IUPAC
- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-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
- Neodigoxin
- Molecular formula
- C41H64O14
- Molecular weight
- 0
Names & synonyms
Neodigoxin55576-67-5LAG64AW52YDigoxin impurity G [EP]96386-77-5DIGOXIN IMPURITY G [EP IMPURITY]neo-DigoxinDIGOXIN 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)-ENOLIDE3beta-((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)-enolideCARD-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)-
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Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,450
Physicochemical properties
- Boiling point
- 661.93 °C · 661.93°C (rough estimate)
- Density
- 1.111 · 1.1110 (rough estimate)
- refractive index
- 1.613 · 1.6130 (estimate)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 64 AW52Y · LAG64AW52Y
Chemistry & industry
Applications
UsesNeodigoxin is an isomer of Digoxin (D446575), a cardiotonic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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