Digitoxin-16'-Glucuronide
[CAS# 68325-34-8]

Identification

• Name: Digitoxin-16'-Glucuronide
• Synonyms: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,4S,6R)-4-Hydroxy-6-[[(3S,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-3-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(2R,3S,4S,6S)-4-Hydroxy-6-[[(2R,3S,4S,6S)-4-Hydroxy-6-[[(2R,4S,6R)-4-Hydroxy-6-[[(3S,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-3-Tetrahydropyranyl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,4S,6R)-4-Hydroxy-6-[[(3S,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-3-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₇H₇₂O₁₉
• Molecular Weight: 941.07
• CAS Registry Number: 68325-34-8
• SMILES: [C@H]17[C@@H]([C@@]6([C@H](CC1)C[C@@H](O[C@@H]5O[C@@H](C(O[C@@H]4O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@@H](O)C3)C)[C@@H](O)C4)C)[C@@H](O)C5)C)CC6)C)CC[C@]8([C@]7(O)CC[C@@H]8C9=CC(OC9)=O)C
• InChI: 1S/C47H72O19/c1-20-39(63-34-17-30(49)40(21(2)60-34)64-35-18-31(50)41(22(3)61-35)65-44-38(54)36(52)37(53)42(66-44)43(55)56)29(48)16-33(59-20)62-25-8-11-45(4)24(15-25)6-7-28-27(45)9-12-46(5)26(10-13-47(28,46)57)23-14-32(51)58-19-23/h14,20-22,24-31,33-42,44,48-50,52-54,57H,6-13,15-19H2,1-5H3,(H,55,56)/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36+,37+,38-,39?,40-,41-,42+,44-,45+,46-,47+/m1/s1
• InChIKey: DBYXZCXUSIFREJ-LMCJYOGESA-N

Properties

• Density: 1.438g/cm³ (Cal.)