Acetyldigitoxin
[CAS# 1111-39-3]

Identification

• Classification: API >> Circulatory system medication >> Anti-congestive heart failure medicine
• Name: Acetyldigitoxin
• Synonyms: [(2R,3R,4S,6S)-3-Hydroxy-6-[(2R,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6R)-4-Hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-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-3-Yl]Oxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-2-Methyl-Tetrahydropyran-4-Yl] Acetate; Acetic Acid [(2R,3R,4S,6S)-3-Hydroxy-6-[[(2R,4S,6S)-4-Hydroxy-6-[[(2R,3S,4S,6R)-4-Hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-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-3-Tetrahydropyranyl]Oxy]-2-Methyl-3-Tetrahydropyranyl]Oxy]-2-Methyl-4-Tetrahydropyranyl] Ester; Acetic Acid [(2R,3R,4S,6S)-3-Hydroxy-6-[(2R,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6R)-4-Hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-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-3-Yl]Oxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-2-Methyl-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₄₃H₆₆O₁₄
• Molecular Weight: 806.99
• CAS Registry Number: 1111-39-3
• EINECS: 214-178-4
• SMILES: [C@H]16[C@@H]([C@@]5([C@H](CC1)CC(O[C@@H]4O[C@@H]([C@@H](O[C@@H]3O[C@@H](C(O[C@@H]2O[C@@H]([C@@H](O)[C@@H](OC(=O)C)C2)C)[C@@H](O)C3)C)[C@@H](O)C4)C)CC5)C)CC[C@]7([C@]6(O)CC[C@@H]7C8=CC(OC8)=O)C
• InChI: 1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27?,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40?,41+,42-,43+/m1/s1
• InChIKey: HPMZBILYSWLILX-NUZCUNEWSA-N

Properties

• Density: 1.319g/cm³ (Cal.)
• Boiling point: 902.239°C at 760 mmHg (Cal.)
• Flash point: 265.032°C (Cal.)