3-butan-2-yl-13-hexan-2-yl-9-[(4-iodophenyl)methyl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

Systemtic Name: 3-butan-2-yl-13-hexan-2-yl-9-[(4-iodophenyl)methyl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone Openeye Name: 9-[(4-iodophenyl)methyl]-6-methyl-13-(1-methylpentyl)-3-sec-butyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone CAS Name: 3-butan-2-yl-13-hexan-2-yl-9-[(4-iodophenyl)methyl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone IUPAC Name: 3-butan-2-yl-13-hexan-2-yl-9-[(4-iodophenyl)methyl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone Traditional Name: 9-(4-iodobenzyl)-6-methyl-13-(1-methylpentyl)-3-sec-butyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-diquinone Formula: C27H40IN3O5 MolecularWeight: 613.52807

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)C)CC2=CC=C(C=C2)I

Isomeric SMILES

CCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)C)CC2=CC=C(C=C2)I

InChI

InChI=1S/C27H40IN3O5/c1-6-8-9-17(4)22-15-23(32)30-21(14-19-10-12-20(28)13-11-19)26(34)29-18(5)25(33)31-24(16(3)7-2)27(35)36-22/h10-13,16-18,21-22,24H,6-9,14-15H2,1-5H3,(H,29,34)(H,30,32)(H,31,33)