(4S,12S)-4,12-dimethyl-3,13-bis-(4-methylphenyl)sulfonyl-3,6,10,13-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione

Systemtic Name: (4S,12S)-4,12-dimethyl-3,13-bis-(4-methylphenyl)sulfonyl-3,6,10,13-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione Openeye Name: (4S,12S)-4,12-dimethyl-3,13-bis(p-tolylsulfonyl)-3,6,10,13-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione CAS Name: (4S,12S)-4,12-dimethyl-3,13-bis-(4-methylphenyl)sulfonyl-3,6,10,13-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione IUPAC Name: (4S,12S)-4,12-dimethyl-3,13-bis-(4-methylphenyl)sulfonyl-3,6,10,13-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione Traditional Name: (4S,12S)-4,12-dimethyl-3,13-ditosyl-3,6,10,13-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-quinone Formula: C31H38N4O6S2 MolecularWeight: 626.78662

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NCCCNC(=O)C(N(CC2=CC=CC(=C2)CN1S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)C

Isomeric SMILES

C[C@H]1C(=O)NCCCNC(=O)[C@@H](N(CC2=CC=CC(=C2)CN1S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)C

InChI

InChI=1S/C31H38N4O6S2/c1-22-9-13-28(14-10-22)42(38,39)34-20-26-7-5-8-27(19-26)21-35(43(40,41)29-15-11-23(2)12-16-29)25(4)31(37)33-18-6-17-32-30(36)24(34)3/h5,7-16,19,24-25H,6,17-18,20-21H2,1-4H3,(H,32,36)(H,33,37)/t24-,25-/m0/s1