Digoxin, Tetraacetate
[CAS# 29701-13-1]

Identification

• Name: Digoxin, Tetraacetate
• Synonyms: [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-Acetoxy-5-[(2R,4S,5R,6R)-4,5-Diacetoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,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]-2-Methyl-Tetrahydropyran-4-Yl] Acetate; Acetic Acid [(2R,3R,4S,6S)-3-[[(2R,4S,5R,6R)-4-Acetoxy-5-[[(2R,4S,5R,6R)-4,5-Diacetoxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-6-Methyl-2-Tetrahydropyranyl]Oxy]-6-[[(3S,5R,8R,9S,10S,12R,13S,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]-2-Methyl-4-Tetrahydropyranyl] Ester; Acetic Acid [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-Acetoxy-5-[(2R,4S,5R,6R)-4,5-Diacetoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,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]-2-Methyl-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₄₉H₇₂O₁₈
• Molecular Weight: 949.10
• CAS Registry Number: 29701-13-1
• SMILES: [C@H]16[C@@H]([C@@]5([C@H](CC1)C[C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)C2)C)[C@@H](OC(=O)C)C3)C)[C@@H](OC(=O)C)C4)C)CC5)C)C[C@@H](O)[C@]7(C6(O)CC[C@@H]7C8=CC(OC8)=O)C
• InChI: 1S/C49H72O18/c1-23-44(64-29(7)53)36(61-26(4)50)20-42(59-23)66-46-25(3)60-43(21-38(46)63-28(6)52)67-45-24(2)58-41(19-37(45)62-27(5)51)65-32-12-14-47(8)31(17-32)10-11-34-35(47)18-39(54)48(9)33(13-15-49(34,48)56)30-16-40(55)57-22-30/h16,23-25,31-39,41-46,54,56H,10-15,17-22H2,1-9H3/t23-,24-,25-,31-,32+,33-,34-,35+,36+,37+,38+,39-,41-,42-,43-,44-,45-,46-,47+,48+,49?/m1/s1
• InChIKey: RASGVLIRXOAHJT-KXDZLFOKSA-N

Properties

• Density: 1.315g/cm³ (Cal.)
• Boiling point: 923.213°C at 760 mmHg (Cal.)
• Flash point: 258.404°C (Cal.)