(E)-but-2-enedioic acid; diethyl 2-[2-[[3-methoxy-5-(morpholin-4-ylmethyl)-4-oxidanyl-phenyl]methylamino]ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; hydrate

Systemtic Name: (E)-but-2-enedioic acid; diethyl 2-[2-[[3-methoxy-5-(morpholin-4-ylmethyl)-4-oxidanyl-phenyl]methylamino]ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; hydrate Openeye Name: diethyl 2-[2-[[4-hydroxy-3-methoxy-5-(morpholinomethyl)phenyl]methylamino]ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; fumaric acid; hydrate CAS Name: (E)-2-butenedioic acid; 2-[[2-[[4-hydroxy-3-methoxy-5-(4-morpholinylmethyl)phenyl]methylamino]ethylthio]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester; hydrate IUPAC Name: (E)-but-2-enedioic acid; diethyl 2-[2-[[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]methylamino]ethylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; hydrate Traditional Name: fumaric acid; 2-[[2-[[4-hydroxy-3-methoxy-5-(morpholinomethyl)benzyl]amino]ethylthio]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester; hydrate Formula: C42H54N4O18S MolecularWeight: 934.95916

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC)CSCCNCC3=CC(=C(C(=C3)OC)O)CN4CCOCC4)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC)CSCCNCC3=CC(=C(C(=C3)OC)O)CN4CCOCC4)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C34H44N4O9S.2C4H4O4.H2O/c1-5-46-33(40)29-22(3)36-27(31(34(41)47-6-2)30(29)24-8-7-9-26(18-24)38(42)43)21-48-15-10-35-19-23-16-25(32(39)28(17-23)44-4)20-37-11-13-45-14-12-37;2*5-3(6)1-2-4(7)8;/h7-9,16-18,30,35-36,39H,5-6,10-15,19-21H2,1-4H3;2*1-2H,(H,5,6)(H,7,8);1H2/b;2*2-1+;