Digoxin-16'-Glucuronide
[CAS# 68325-31-5]

Identification

• Name: Digoxin-16'-Glucuronide
• Synonyms: 6-[6-[6-[6-[[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-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; 6-[[6-[[6-[[6-[[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]-4-Hydroxy-2-Methyl-3-Tetrahydropyranyl]Oxy]-4-Hydroxy-2-Methyl-3-Tetrahydropyranyl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; 6-[6-[6-[6-[[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-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₇H₇₂O₂₀
• Molecular Weight: 957.07
• CAS Registry Number: 68325-31-5
• SMILES: CC78C(O)(C1C(C6(C(CC1)CC(OC5OC(C(OC4OC(C(OC3OC(C(OC2OC(C(O)C(O)C2O)C(=O)O)C(O)C3)C)C(O)C4)C)C(O)C5)C)CC6)C)CC7O)CCC8C9=CC(OC9)=O
• InChI: 1S/C47H72O20/c1-19-39(64-34-16-29(49)40(20(2)61-34)65-35-17-30(50)41(21(3)62-35)66-44-38(55)36(53)37(54)42(67-44)43(56)57)28(48)15-33(60-19)63-24-8-10-45(4)23(13-24)6-7-26-27(45)14-31(51)46(5)25(9-11-47(26,46)58)22-12-32(52)59-18-22/h12,19-21,23-31,33-42,44,48-51,53-55,58H,6-11,13-18H2,1-5H3,(H,56,57)
• InChIKey: PQQJLQOVPLELNH-UHFFFAOYSA-N

Properties

• Density: 1.468g/cm³ (Cal.)