(4S,13S)-4,13-dimethyl-3,14-bis-(4-methylphenyl)sulfonyl-3,6,11,14,20-pentazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione

Systemtic Name: (4S,13S)-4,13-dimethyl-3,14-bis-(4-methylphenyl)sulfonyl-3,6,11,14,20-pentazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione Openeye Name: (4S,13S)-4,13-dimethyl-3,14-bis(p-tolylsulfonyl)-3,6,11,14,20-pentazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione CAS Name: (4S,13S)-4,13-dimethyl-3,14-bis-(4-methylphenyl)sulfonyl-3,6,11,14,20-pentazabicyclo[14.3.1]eicosa-1(20),16,18-triene-5,12-dione IUPAC Name: (4S,13S)-4,13-dimethyl-3,14-bis-(4-methylphenyl)sulfonyl-3,6,11,14,20-pentazabicyclo[14.3.1]icosa-1(20),16,18-triene-5,12-dione Traditional Name: (4S,13S)-4,13-dimethyl-3,14-ditosyl-3,6,11,14,20-pentazabicyclo[14.3.1]eicosa-1(20),16,18-triene-5,12-quinone Formula: C31H39N5O6S2 MolecularWeight: 641.80126

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NCCCCNC(=O)C(N(CC2=CC=CC(=N2)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)NCCCCNC(=O)[C@@H](N(CC2=CC=CC(=N2)CN1S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)C

InChI

InChI=1S/C31H39N5O6S2/c1-22-10-14-28(15-11-22)43(39,40)35-20-26-8-7-9-27(34-26)21-36(44(41,42)29-16-12-23(2)13-17-29)25(4)31(38)33-19-6-5-18-32-30(37)24(35)3/h7-17,24-25H,5-6,18-21H2,1-4H3,(H,32,37)(H,33,38)/t24-,25-/m0/s1