Digoxin-phosphatidylethanolamine conjugate
[CAS# 129966-52-5]

Identification

• Name: Digoxin-phosphatidylethanolamine conjugate
• Synonyms: 2-[2-[(3E)-3-[2-[2-[2,3-Di(Hexadecanoyloxy)Propoxy-Hydroxy-Phosphoryl]Oxyethylamino]-2-Oxo-Ethoxy]Imino-1-[6-[4,5-Dihydroxy-6-[[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-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-Propoxy]Propylideneamino]Oxyacetic Acid; 2-[2-[(3E)-3-[2-[2-[2,3-Bis(1-Oxohexadecoxy)Propoxy-Hydroxyphosphoryl]Oxyethylamino]-2-Oxoethoxy]Imino-1-[[6-[[4,5-Dihydroxy-6-[[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]-4-Hydroxy-2-Methyl-3-Tetrahydropyranyl]Oxy]Propoxy]Propylideneamino]Oxyacetic Acid; 2-[2-[(3E)-3-[2-[2-[2,3-Di(Hexadecanoyloxy)Propoxy-Hydroxy-Phosphoryl]Oxyethylamino]-2-Keto-Ethoxy]Imino-1-[6-[4,5-Dihydroxy-6-[[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-4-Hydroxy-2-Methyl-Tetrahydropyran-3-Yl]Oxy-Propoxy]Propylideneamino]Oxyacetic Acid
• Molecular Formula: C₈₂H₁₄₀N₃O₂₅P
• Molecular Weight: 1598.99
• CAS Registry Number: 129966-52-5
• SMILES: C(C(OC7C(OC(OC6C(O)C(O)C(OC5CC4C(C3C(C1(O)C(C(CC1)C2=CC(OC2)=O)(CC3)C)CC4)(CC5)C)OC6C)CC7O)C)OC(/C=N/OCC(=O)O)C)/C=N/OCC(=O)NCCO[P](OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(=O)O
• InChI: 1S/C82H140N3O25P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-70(90)99-53-63(107-71(91)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)54-103-111(96,97)102-47-46-83-68(87)55-100-84-45-41-73(104-57(3)51-85-101-56-69(88)89)109-77-58(4)105-74(50-67(77)86)110-78-59(5)106-79(76(94)75(78)93)108-62-38-42-80(6)61(49-62)36-37-66-65(80)39-43-81(7)64(40-44-82(66,81)95)60-48-72(92)98-52-60/h45,48,51,57-59,61-67,73-79,86,93-95H,8-44,46-47,49-50,52-56H2,1-7H3,(H,83,87)(H,88,89)(H,96,97)/b84-45+,85-51+
• InChIKey: RMZOQEGPACTFRL-QLBADTJSSA-N

Properties

• Density: 1.288g/cm³ (Cal.)