[6-[(Z)-[5-[[2-bromanyl-4-methoxy-5-(methoxymethoxy)-3-methyl-phenyl]methyl]-3,6-bis(oxidanylidene)-1-(phenylmethyl)piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[(Z)-[5-[[2-bromanyl-4-methoxy-5-(methoxymethoxy)-3-methyl-phenyl]methyl]-3,6-bis(oxidanylidene)-1-(phenylmethyl)piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate Openeye Name: [6-[(Z)-[1-benzyl-5-[[2-bromo-4-methoxy-5-(methoxymethoxy)-3-methyl-phenyl]methyl]-3,6-dioxo-piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[(Z)-[5-[[2-bromo-4-methoxy-5-(methoxymethoxy)-3-methylphenyl]methyl]-3,6-dioxo-1-(phenylmethyl)-2-piperazinylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] ester IUPAC Name: [6-[(Z)-[1-benzyl-5-[[2-bromo-4-methoxy-5-(methoxymethoxy)-3-methylphenyl]methyl]-3,6-dioxopiperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[(Z)-[1-benzyl-5-[2-bromo-4-methoxy-5-(methoxymethoxy)-3-methyl-benzyl]-3,6-diketo-piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] ester Formula: C38H37BrN2O10S MolecularWeight: 793.67678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C=C2C=C4C(=O)NC(C(=O)N4CC5=CC=CC=C5)CC6=CC(=C(C(=C6Br)C)OC)OCOC)OCO3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C=C2/C=C\4/C(=O)NC(C(=O)N4CC5=CC=CC=C5)CC6=CC(=C(C(=C6Br)C)OC)OCOC)OCO3)C

InChI

InChI=1S/C38H37BrN2O10S/c1-22-11-13-28(14-12-22)52(44,45)51-34-24(3)36-32(49-21-50-36)18-27(34)16-30-37(42)40-29(38(43)41(30)19-25-9-7-6-8-10-25)15-26-17-31(48-20-46-4)35(47-5)23(2)33(26)39/h6-14,16-18,29H,15,19-21H2,1-5H3,(H,40,42)/b30-16-