3-[2-[4-oxidanylidene-4-[[6-oxidanylidene-6-[2,3,4,5,6-pentakis(oxidanyl)hexylamino]-5-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridin-3-yl]carbonylamino]hexyl]amino]butoxy]-6-[5-[(5-oxidanylidene-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid

Systemtic Name: 3-[2-[4-oxidanylidene-4-[[6-oxidanylidene-6-[2,3,4,5,6-pentakis(oxidanyl)hexylamino]-5-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridin-3-yl]carbonylamino]hexyl]amino]butoxy]-6-[5-[(5-oxidanylidene-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid Openeye Name: 3-[2-[5-(5-allyl-1-oxo-tetralin-6-yl)oxypentoxy]-6-[4-oxo-4-[[6-oxo-6-(2,3,4,5,6-pentahydroxyhexylamino)-5-[[6-[(2E)-2-[(2-sulfophenyl)methylene]hydrazino]pyridine-3-carbonyl]amino]hexyl]amino]butoxy]phenyl]propanoic acid CAS Name: 3-[2-[4-oxo-4-[[6-oxo-5-[[oxo-[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]-3-pyridinyl]methyl]amino]-6-(2,3,4,5,6-pentahydroxyhexylamino)hexyl]amino]butoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid IUPAC Name: 3-[2-[4-oxo-4-[[6-oxo-6-(2,3,4,5,6-pentahydroxyhexylamino)-5-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]amino]butoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid Traditional Name: 3-[2-[5-(5-allyl-1-keto-tetralin-6-yl)oxypentoxy]-6-[4-keto-4-[[6-keto-6-(2,3,4,5,6-pentahydroxyhexylamino)-5-[[6-[(N'E)-N'-(2-sulfobenzylidene)hydrazino]nicotinoyl]amino]hexyl]amino]butoxy]phenyl]propionic acid Formula: C56H72N6O17S MolecularWeight: 1133.26588

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Descriptors Computed from Structure

Canonical SMILES:

C=CCC1=C(C=CC2=C1CCCC2=O)OCCCCCOC3=CC=CC(=C3CCC(=O)O)OCCCC(=O)NCCCCC(C(=O)NCC(C(C(C(CO)O)O)O)O)NC(=O)C4=CN=C(C=C4)NN=CC5=CC=CC=C5S(=O)(=O)O

Isomeric SMILES

C=CCC1=C(C=CC2=C1CCCC2=O)OCCCCCOC3=CC=CC(=C3CCC(=O)O)OCCCC(=O)NCCCCC(C(=O)NCC(C(C(C(CO)O)O)O)O)NC(=O)C4=CN=C(C=C4)N/N=C/C5=CC=CC=C5S(=O)(=O)O

InChI

InChI=1S/C56H72N6O17S/c1-2-13-40-38-15-10-17-43(64)39(38)23-25-48(40)78-30-9-3-8-29-77-46-18-11-19-47(41(46)24-27-52(68)69)79-31-12-21-51(67)57-28-7-6-16-42(56(73)59-34-44(65)53(70)54(71)45(66)35-63)61-55(72)37-22-26-50(58-32-37)62-60-33-36-14-4-5-20-49(36)80(74,75)76/h2,4-5,11,14,18-20,22-23,25-26,32-33,42,44-45,53-54,63,65-66,70-71H,1,3,6-10,12-13,15-17,21,24,27-31,34-35H2,(H,57,67)(H,58,62)(H,59,73)(H,61,72)(H,68,69)(H,74,75,76)/b60-33+