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]-12-[[4-[5-[4'-tert-butyl-7,8-bis(oxidanyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-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]-12-[[4-[5-[4'-tert-butyl-7,8-bis(oxidanyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-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]-12-[[4-[5-(4'-tert-butyl-7,8-dihydroxy-spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-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]-12-[[4-[[5-[(4'-tert-butyl-7,8-dihydroxy-6-spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2,1'-cyclohexane]yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl]-3-(hydroxymethyl)-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]-12-[[4-[5-(4'-tert-butyl-7,8-dihydroxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-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-[5-(4'-tert-butyl-7,8-dihydroxy-spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2,1'-cyclohexane]-6-yl)oxy-3,4-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl]-3-methylol-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone Formula: C64H94N12O25 MolecularWeight: 1431.49656

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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)OC6C(C(C(C(O6)CO)OC7C(C(C8C(O7)COC9(O8)CCC(CC9)C(C)(C)C)O)O)O)O)C1=CC=CC=C1

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)OC6C(C(C(C(O6)CO)OC7C(C(C8C(O7)COC9(O8)CCC(CC9)C(C)(C)C)O)O)O)O)C1=CC=CC=C1

InChI

InChI=1S/C64H94N12O25/c1-26(28-8-6-5-7-9-28)39-55(92)70-31(18-27-10-12-30(13-11-27)96-59-49(88)46(85)51(36(24-79)98-59)100-60-50(89)47(86)52-37(99-60)25-95-64(101-52)16-14-29(15-17-64)63(2,3)4)54(91)74-40(42(81)32-19-68-61(65)72-32)57(94)75-41(56(93)71-33(22-77)53(90)67-21-38(80)73-39)43(82)34-20-69-62(66)76(34)58-48(87)45(84)44(83)35(23-78)97-58/h5-13,26,29,31-37,39-52,58-60,77-79,81-89H,14-25H2,1-4H3,(H2,66,69)(H,67,90)(H,70,92)(H,71,93)(H,73,80)(H,74,91)(H,75,94)(H3,65,68,72)