3,6,9-tris(azanyl)-3,6,9-tris(carboxymethyl)-5-[[4-[2-oxidanylidene-2-[3,4,5,6,7-pentakis(oxidanyl)heptylamino]ethoxy]phenyl]methyl]undecanedioic acid

Systemtic Name: 3,6,9-tris(azanyl)-3,6,9-tris(carboxymethyl)-5-[[4-[2-oxidanylidene-2-[3,4,5,6,7-pentakis(oxidanyl)heptylamino]ethoxy]phenyl]methyl]undecanedioic acid Openeye Name: 3,6,9-triamino-3,6,9-tris(carboxymethyl)-5-[[4-[2-oxo-2-(3,4,5,6,7-pentahydroxyheptylamino)ethoxy]phenyl]methyl]undecanedioic acid CAS Name: 3,6,9-triamino-3,6,9-tris(carboxymethyl)-5-[[4-[2-oxo-2-(3,4,5,6,7-pentahydroxyheptylamino)ethoxy]phenyl]methyl]undecanedioic acid IUPAC Name: 3,6,9-triamino-3,6,9-tris(carboxymethyl)-5-[[4-[2-oxo-2-(3,4,5,6,7-pentahydroxyheptylamino)ethoxy]phenyl]methyl]undecanedioic acid Traditional Name: 3,6,9-triamino-3,6,9-tris(carboxymethyl)-5-[4-[2-keto-2-(3,4,5,6,7-pentahydroxyheptylamino)ethoxy]benzyl]undecanedioic acid Formula: C33H52N4O17 MolecularWeight: 776.78258

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(CC(CC(=O)O)(CC(=O)O)N)C(CCC(CC(=O)O)(CC(=O)O)N)(CC(=O)O)N)OCC(=O)NCCC(C(C(C(CO)O)O)O)O

Isomeric SMILES

C1=CC(=CC=C1CC(CC(CC(=O)O)(CC(=O)O)N)C(CCC(CC(=O)O)(CC(=O)O)N)(CC(=O)O)N)OCC(=O)NCCC(C(C(C(CO)O)O)O)O

InChI

InChI=1S/C33H52N4O17/c34-31(11-24(42)43,12-25(44)45)6-7-33(36,15-28(50)51)19(10-32(35,13-26(46)47)14-27(48)49)9-18-1-3-20(4-2-18)54-17-23(41)37-8-5-21(39)29(52)30(53)22(40)16-38/h1-4,19,21-22,29-30,38-40,52-53H,5-17,34-36H2,(H,37,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)