Digoxin, diacetate
[CAS# 31668-45-8]

Identification

• Name: Digoxin, diacetate
• Synonyms: [(2R,3R,4S,6S)-3-[(2S,4S,5R,6R)-4-Acetoxy-5-Hydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-2-Methyl-Tetrahydropyran-4-Yl] Acetate; Acetic Acid [(2R,3R,4S,6S)-3-[[(2S,4S,5R,6R)-4-Acetoxy-5-Hydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-6-[[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4-Hydroxy-2-Methyl-3-Tetrahydropyranyl]Oxy]-2-Methyl-4-Tetrahydropyranyl] Ester; Acetic Acid [(2R,3R,4S,6S)-3-[(2S,4S,5R,6R)-4-Acetoxy-5-Hydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-Dihydroxy-17-(5-Keto-2H-Furan-3-Yl)-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-2-Methyl-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₄₅H₆₈O₁₆
• Molecular Weight: 865.02
• CAS Registry Number: 31668-45-8
• SMILES: [C@H]16[C@@H]([C@@]5([C@H](CC1)C[C@@H](O[C@@H]4O[C@@H](C(O[C@@H]3O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H](OC(=O)C)C2)C)[C@@H](OC(=O)C)C3)C)[C@@H](O)C4)C)CC5)C)C[C@@H](O)[C@]7([C@]6(O)CC[C@@H]7C8=CC(OC8)=O)C
• InChI: 1S/C45H68O16/c1-21-40(51)33(57-24(4)46)18-38(54-21)61-42-23(3)56-39(19-34(42)58-25(5)47)60-41-22(2)55-37(17-32(41)48)59-28-10-12-43(6)27(15-28)8-9-30-31(43)16-35(49)44(7)29(11-13-45(30,44)52)26-14-36(50)53-20-26/h14,21-23,27-35,37-42,48-49,51-52H,8-13,15-20H2,1-7H3/t21-,22-,23-,27-,28+,29-,30-,31+,32+,33+,34+,35-,37+,38+,39+,40-,41?,42-,43+,44+,45+/m1/s1
• InChIKey: MGZLUNICOCHCEI-MLKQVVFXSA-N

Properties

• Density: 1.337g/cm³ (Cal.)
• Boiling point: 923.375°C at 760 mmHg (Cal.)
• Flash point: 266.911°C (Cal.)