Digoxin-Iodohistamine(Bis(O-Carboxymethyloxime))
[CAS# 142078-77-1]

Identification

• Name: Digoxin-Iodohistamine(Bis(O-Carboxymethyloxime))
• Synonyms: Dihbco
• Molecular Formula: C₅₅H₈₀I₂N₈O₁₆
• Molecular Weight: 1363.09
• CAS Registry Number: 142078-77-1
• SMILES: [125I]C1=C([NH]C=N1)CCNC(=O)CO\N=C\CC(OC8C(OC(OC7C(OC(OC6CC5C(C4C(C2(O)C(C(CC2)C3=CC(OC3)=O)(C(O)C4)C)CC5)(CC6)C)CC7O)C)CC8O)C)OC(/C=N/OCC(=O)NCCC9=C([125I])N=C[NH]9)C
• InChI: 1S/C55H80I2N8O16/c1-29(23-65-75-26-44(70)59-16-11-39-52(57)63-28-61-39)76-46(12-17-64-74-25-43(69)58-15-10-38-51(56)62-27-60-38)80-49-30(2)78-48(22-41(49)67)81-50-31(3)77-47(21-40(50)66)79-34-8-13-53(4)33(19-34)6-7-36-37(53)20-42(68)54(5)35(9-14-55(36,54)72)32-18-45(71)73-24-32/h17-18,23,27-31,33-37,40-42,46-50,66-68,72H,6-16,19-22,24-26H2,1-5H3,(H,58,69)(H,59,70)(H,60,62)(H,61,63)/b64-17+,65-23+/i56-2,57-2
• InChIKey: YMJSUCJSHDPZGU-DYNKCWONSA-N

Properties

• Density: 1.746g/cm³ (Cal.)