4-[[3-[2-[[2-[[3-aminocarbonyl-5-[[2-[2-[3-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]phenyl]sulfonylethylamino]ethanoylamino]methyl]phenyl]methylamino]-2-oxidanylidene-ethyl]amino]ethylsulfonyl]phenyl]amino]-1-azanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

Systemtic Name: 4-[[3-[2-[[2-[[3-aminocarbonyl-5-[[2-[2-[3-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]phenyl]sulfonylethylamino]ethanoylamino]methyl]phenyl]methylamino]-2-oxidanylidene-ethyl]amino]ethylsulfonyl]phenyl]amino]-1-azanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid Openeye Name: 1-amino-4-[3-[2-[[2-[[3-[[[2-[2-[3-[(4-amino-9,10-dioxo-3-sulfo-1-anthryl)amino]phenyl]sulfonylethylamino]acetyl]amino]methyl]-5-carbamoyl-phenyl]methylamino]-2-oxo-ethyl]amino]ethylsulfonyl]anilino]-9,10-dioxo-anthracene-2-sulfonic acid CAS Name: 1-amino-4-[3-[2-[[2-[[3-[[[2-[2-[3-[(4-amino-9,10-dioxo-3-sulfo-1-anthracenyl)amino]phenyl]sulfonylethylamino]-1-oxoethyl]amino]methyl]-5-carbamoylphenyl]methylamino]-2-oxoethyl]amino]ethylsulfonyl]anilino]-9,10-dioxo-2-anthracenesulfonic acid IUPAC Name: 1-amino-4-[3-[2-[[2-[[3-[[[2-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]acetyl]amino]methyl]-5-carbamoylphenyl]methylamino]-2-oxoethyl]amino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid Traditional Name: 1-amino-4-[3-[2-[[2-[[3-[[[2-[2-[3-[(4-amino-9,10-diketo-3-sulfo-1-anthryl)amino]phenyl]sulfonylethylamino]acetyl]amino]methyl]-5-carbamoyl-benzyl]amino]-2-keto-ethyl]amino]ethylsulfonyl]anilino]-9,10-diketo-anthracene-2-sulfonic acid Formula: C57H51N9O17S4 MolecularWeight: 1262.32494

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)CCNCC(=O)NCC5=CC(=CC(=C5)C(=O)N)CNC(=O)CNCCS(=O)(=O)C6=CC=CC(=C6)NC7=CC(=C(C8=C7C(=O)C9=CC=CC=C9C8=O)N)S(=O)(=O)O)S(=O)(=O)O)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)CCNCC(=O)NCC5=CC(=CC(=C5)C(=O)N)CNC(=O)CNCCS(=O)(=O)C6=CC=CC(=C6)NC7=CC(=C(C8=C7C(=O)C9=CC=CC=C9C8=O)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C57H51N9O17S4/c58-51-43(86(78,79)80)24-41(47-49(51)55(71)39-13-3-1-11-37(39)53(47)69)65-33-7-5-9-35(22-33)84(74,75)17-15-61-28-45(67)63-26-30-19-31(21-32(20-30)57(60)73)27-64-46(68)29-62-16-18-85(76,77)36-10-6-8-34(23-36)66-42-25-44(87(81,82)83)52(59)50-48(42)54(70)38-12-2-4-14-40(38)56(50)72/h1-14,19-25,61-62,65-66H,15-18,26-29,58-59H2,(H2,60,73)(H,63,67)(H,64,68)(H,78,79,80)(H,81,82,83)