9-[(2-azanyl-4,5-dihydro-1H-imidazol-5-yl)-oxidanyl-methyl]-6-[[2-azanyl-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-oxidanyl-methyl]-3-(hydroxymethyl)-12-[(3-nitro-4-oxidanyl-phenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Systemtic Name: 9-[(2-azanyl-4,5-dihydro-1H-imidazol-5-yl)-oxidanyl-methyl]-6-[[2-azanyl-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-oxidanyl-methyl]-3-(hydroxymethyl)-12-[(3-nitro-4-oxidanyl-phenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Openeye Name: 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxy-methyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxy-methyl]-3-(hydroxymethyl)-12-[(4-hydroxy-3-nitro-phenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone CAS Name: 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxy-3-nitrophenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name: 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxy-3-nitrophenyl)methyl]-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Traditional Name: 9-[(2-amino-2-imidazolin-4-yl)-hydroxy-methyl]-6-[[2-amino-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)-2-imidazolin-4-yl]-hydroxy-methyl]-12-(4-hydroxy-3-nitro-benzyl)-3-methylol-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone Formula: C42H57N13O17 MolecularWeight: 1015.97888

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)C(C2CN=C(N2C3C(C(C(C(O3)CO)O)O)O)N)O)C(C4CN=C(N4)N)O)CC5=CC(=C(C=C5)O)[N+](=O)[O-])C6=CC=CC=C6

Isomeric SMILES

CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)C(C2CN=C(N2C3C(C(C(C(O3)CO)O)O)O)N)O)C(C4CN=C(N4)N)O)CC5=CC(=C(C=C5)O)[N+](=O)[O-])C6=CC=CC=C6

InChI

InChI=1S/C42H57N13O17/c1-16(18-5-3-2-4-6-18)27-37(67)48-19(9-17-7-8-24(58)22(10-17)55(70)71)36(66)52-28(30(60)20-11-46-41(43)50-20)39(69)53-29(38(68)49-21(14-56)35(65)45-13-26(59)51-27)31(61)23-12-47-42(44)54(23)40-34(64)33(63)32(62)25(15-57)72-40/h2-8,10,16,19-21,23,25,27-34,40,56-58,60-64H,9,11-15H2,1H3,(H2,44,47)(H,45,65)(H,48,67)(H,49,68)(H,51,59)(H,52,66)(H,53,69)(H3,43,46,50)