2-[[3-[3-[3-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-oxidanyl-5-propan-2-yl-phenyl]-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-2-methyl-6-oxidanyl-5-propan-2-yl-phenyl]methyl-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[[3-[3-[3-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-oxidanyl-5-propan-2-yl-phenyl]-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-2-methyl-6-oxidanyl-5-propan-2-yl-phenyl]methyl-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-isopropyl-6-methyl-phenyl]methyl-(carboxymethyl)amino]acetic acid CAS Name: 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid IUPAC Name: 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid Traditional Name: 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl]-1,1-diketo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-isopropyl-6-methyl-benzyl]-(carboxymethyl)amino]acetic acid Formula: C37H44N2O13S MolecularWeight: 756.81586

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)CN(CC(=O)O)CC(=O)O)O)C(C)C)C(C)C)O)CN(CC(=O)O)CC(=O)O

Isomeric SMILES

CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)CN(CC(=O)O)CC(=O)O)O)C(C)C)C(C)C)O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C37H44N2O13S/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)