6,9,12-tris-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-1-oxa-3,6,9,12-tetrazacyclotetradecan-2-one

Systemtic Name: 6,9,12-tris-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-1-oxa-3,6,9,12-tetrazacyclotetradecan-2-one Openeye Name: 3-benzyl-6,9,12-tris(p-tolylsulfonyl)-1-oxa-3,6,9,12-tetrazacyclotetradecan-2-one CAS Name: 6,9,12-tris-(4-methylphenyl)sulfonyl-3-(phenylmethyl)-1-oxa-3,6,9,12-tetrazacyclotetradecan-2-one IUPAC Name: 3-benzyl-6,9,12-tris-(4-methylphenyl)sulfonyl-1-oxa-3,6,9,12-tetrazacyclotetradecan-2-one Traditional Name: 3-benzyl-6,9,12-tritosyl-1-oxa-3,6,9,12-tetrazacyclotetradecan-2-one Formula: C37H44N4O8S3 MolecularWeight: 768.96226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(C(=O)OCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(C(=O)OCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C

InChI

InChI=1S/C37H44N4O8S3/c1-30-9-15-34(16-10-30)50(43,44)39-22-21-38(29-33-7-5-4-6-8-33)37(42)49-28-27-41(52(47,48)36-19-13-32(3)14-20-36)26-25-40(24-23-39)51(45,46)35-17-11-31(2)12-18-35/h4-20H,21-29H2,1-3H3