(3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromanyl-2-oxidanyl-phenyl)-2-[4-(dimethylamino)-3,5-dinitro-phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

Systemtic Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromanyl-2-oxidanyl-phenyl)-2-[4-(dimethylamino)-3,5-dinitro-phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone Openeye Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-phenyl)-2-[4-(dimethylamino)-3,5-dinitro-phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone CAS Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone Traditional Name: (3aS,6R,6aS,10aR,11aS,11bR)-6-(5-bromo-2-hydroxy-phenyl)-2-[4-(dimethylamino)-3,5-dinitro-phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphth[6,7-e]isoindole-1,3,7,10-diquinone Formula: C42H33BrN4O9 MolecularWeight: 817.63682

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)C3CC=C4C(C3C2=O)CC5C(=O)C(=CC(=O)C5(C4C6=C(C=CC(=C6)Br)O)C7=CC=CC=C7)C8=CC=CC=C8)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=C(C=CC(=C6)Br)O)C7=CC=CC=C7)C8=CC=CC=C8)[N+](=O)[O-]

InChI

InChI=1S/C42H33BrN4O9/c1-44(2)38-32(46(53)54)18-25(19-33(38)47(55)56)45-40(51)27-15-14-26-29(36(27)41(45)52)20-31-39(50)28(22-9-5-3-6-10-22)21-35(49)42(31,23-11-7-4-8-12-23)37(26)30-17-24(43)13-16-34(30)48/h3-14,16-19,21,27,29,31,36-37,48H,15,20H2,1-2H3/t27-,29+,31-,36-,37+,42-/m0/s1