Dtxsid001386548

Structural Information

Molecular Formula

C₉₀H₆₀N₁₄O₃₀S₆

SMILES

CN1C2=C3C(=C(C=C2)NC4=CC(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NCCNC6=NC(=NC(=N6)OC7=CC8=C(C=C7)C=C(C=C8)C(=O)O)NC9=C(C=C(C(=C9)NC2=C4C5=C(C=C2)N(C(=O)C(=C5C2=CC=CC=C2C4=O)C(=O)C2=CC(=CC=C2)S(=O)(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)OC2=CC4=C(C=C2)C=C(C=C4)C(=O)O)C(=O)C2=CC=CC=C2C3=C(C1=O)C(=O)C1=CC(=CC=C1)S(=O)(=O)O

InChI

InChI=1S/C90H60N14O30S6/c1-103-63-27-25-57(71-73(63)69(53-13-3-5-15-55(53)79(71)107)75(81(103)109)77(105)45-9-7-11-51(35-45)135(115,116)117)93-59-37-61(67(139(127,128)129)39-65(59)137(121,122)123)95-87-97-85(99-89(101-87)133-49-23-21-41-31-47(83(111)112)19-17-43(41)33-49)91-29-30-92-86-98-88(102-90(100-86)134-50-24-22-42-32-48(84(113)114)20-18-44(42)34-50)96-62-38-60(66(138(124,125)126)40-68(62)140(130,131)132)94-58-26-28-64-74-70(54-14-4-6-16-56(54)80(108)72(58)74)76(82(110)104(64)2)78(106)46-10-8-12-52(36-46)136(118,119)120/h3-28,31-40,93-94H,29-30H2,1-2H3,(H,111,112)(H,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H2,91,95,97,99,101)(H2,92,96,98,100,102)

InChIKey

BUFHPQBVEJSVRV-UHFFFAOYSA-N

Compound name

6-[[4-[2-[[4-(6-carboxynaphthalen-2-yl)oxy-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]naphthalene-2-carboxylic acid

Related CIDs

• CID 177845653