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-[[7,8-bis(oxidanyl)-2-(4-propylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-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-[[7,8-bis(oxidanyl)-2-(4-propylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-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-[[7,8-dihydroxy-2-(4-propylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-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-[[7,8-dihydroxy-2-(4-propylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-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-[[7,8-dihydroxy-2-(4-propylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-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-[[7,8-dihydroxy-2-(4-propylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-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: C64H88N12O25 MolecularWeight: 1425.44892

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)C2OCC3C(O2)C(C(C(O3)OC4C(OC(C(C4O)O)OC5=CC=C(C=C5)CC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N6)C(C)C7=CC=CC=C7)CO)C(C8CN=C(N8C9C(C(C(C(O9)CO)O)O)O)N)O)C(C1CN=C(N1)N)O)CO)O)O

Isomeric SMILES

CCCC1=CC=C(C=C1)C2OCC3C(O2)C(C(C(O3)OC4C(OC(C(C4O)O)OC5=CC=C(C=C5)CC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N6)C(C)C7=CC=CC=C7)CO)C(C8CN=C(N8C9C(C(C(C(O9)CO)O)O)O)N)O)C(C1CN=C(N1)N)O)CO)O)O

InChI

InChI=1S/C64H88N12O25/c1-3-7-27-10-14-30(15-11-27)60-95-25-38-53(100-60)48(86)51(89)62(99-38)101-52-37(24-79)98-61(50(88)47(52)85)96-31-16-12-28(13-17-31)18-32-55(91)74-41(43(81)33-19-68-63(65)72-33)58(94)75-42(44(82)35-20-69-64(66)76(35)59-49(87)46(84)45(83)36(23-78)97-59)57(93)71-34(22-77)54(90)67-21-39(80)73-40(56(92)70-32)26(2)29-8-5-4-6-9-29/h4-6,8-17,26,32-38,40-53,59-62,77-79,81-89H,3,7,18-25H2,1-2H3,(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)