Simeprevir sodium (JAN)

Properties Image Occurences in reactions MNX_ID MNXM161059 #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0 formula C38H46N5NaO7S2 charge 0 mass 771.27364 reference keggD:D10469 InChIKey LLXQGDWGCCKOQP-BAPFGCHTSA-M InChI InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24+,27+,28+,38+;/m0./s1 SMILES COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]

Parent-child relations graph

Deprecated MNXref IDs graph