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

Systemtic Name: 4-[[3-[2-[[3-[[3-aminocarbonyl-5-[[3-[2-[3-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]phenyl]sulfonylethylamino]propanoylamino]methyl]phenyl]methylamino]-3-oxidanylidene-propyl]amino]ethylsulfonyl]phenyl]amino]-1-azanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid Openeye Name: 1-amino-4-[3-[2-[[3-[[3-[[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfo-1-anthryl)amino]phenyl]sulfonylethylamino]propanoylamino]methyl]-5-carbamoyl-phenyl]methylamino]-3-oxo-propyl]amino]ethylsulfonyl]anilino]-9,10-dioxo-anthracene-2-sulfonic acid CAS Name: 1-amino-4-[3-[2-[[3-[[3-[[[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfo-1-anthracenyl)amino]phenyl]sulfonylethylamino]-1-oxopropyl]amino]methyl]-5-carbamoylphenyl]methylamino]-3-oxopropyl]amino]ethylsulfonyl]anilino]-9,10-dioxo-2-anthracenesulfonic acid IUPAC Name: 1-amino-4-[3-[2-[[3-[[3-[[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propanoylamino]methyl]-5-carbamoylphenyl]methylamino]-3-oxopropyl]amino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid Traditional Name: 1-amino-4-[3-[2-[[3-[[3-[[3-[2-[3-[(4-amino-9,10-diketo-3-sulfo-1-anthryl)amino]phenyl]sulfonylethylamino]propanoylamino]methyl]-5-carbamoyl-benzyl]amino]-3-keto-propyl]amino]ethylsulfonyl]anilino]-9,10-diketo-anthracene-2-sulfonic acid Formula: C59H55N9O17S4 MolecularWeight: 1290.3781

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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)CCNCCC(=O)NCC5=CC(=CC(=C5)C(=O)N)CNC(=O)CCNCCS(=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)CCNCCC(=O)NCC5=CC(=CC(=C5)C(=O)N)CNC(=O)CCNCCS(=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/C59H55N9O17S4/c60-53-45(88(80,81)82)28-43(49-51(53)57(73)41-13-3-1-11-39(41)55(49)71)67-35-7-5-9-37(26-35)86(76,77)21-19-63-17-15-47(69)65-30-32-23-33(25-34(24-32)59(62)75)31-66-48(70)16-18-64-20-22-87(78,79)38-10-6-8-36(27-38)68-44-29-46(89(83,84)85)54(61)52-50(44)56(72)40-12-2-4-14-42(40)58(52)74/h1-14,23-29,63-64,67-68H,15-22,30-31,60-61H2,(H2,62,75)(H,65,69)(H,66,70)(H,80,81,82)(H,83,84,85)