[(1S,3R)-5-(4-aminophenyl)-7-(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate

Systemtic Name: [(1S,3R)-5-(4-aminophenyl)-7-(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate Openeye Name: [(1S,3R)-5-(4-aminophenyl)-7-(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1S,3R)-5-(4-aminophenyl)-7-(4-nitrophenyl)-2-adamantyl] ester IUPAC Name: [(1S,3R)-5-(4-aminophenyl)-7-(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,3R)-5-(4-aminophenyl)-7-(4-nitrophenyl)-2-adamantyl] ester Formula: C29H30N2O5S MolecularWeight: 518.6239

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C3CC4(CC2CC(C3)(C4)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2[C@@H]3CC4(C[C@H]2CC(C3)(C4)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)N

InChI

InChI=1S/C29H30N2O5S/c1-19-2-12-26(13-3-19)37(34,35)36-27-20-14-28(22-4-8-24(30)9-5-22)15-21(27)17-29(16-20,18-28)23-6-10-25(11-7-23)31(32)33/h2-13,20-21,27H,14-18,30H2,1H3/t20-,21+,27?,28?,29?