4-[6-[6-[4-[[5-[(2-azanyl-4,5-dihydro-1H-imidazol-5-yl)-oxidanyl-methyl]-8-[[2-azanyl-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-oxidanyl-methyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzoic acid

Systemtic Name: 4-[6-[6-[4-[[5-[(2-azanyl-4,5-dihydro-1H-imidazol-5-yl)-oxidanyl-methyl]-8-[[2-azanyl-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-oxidanyl-methyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzoic acid Openeye Name: 4-[6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxy-methyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxy-methyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzoic acid CAS Name: 4-[6-[[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzoic acid IUPAC Name: 4-[6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzoic acid Traditional Name: 4-[6-[6-[4-[[5-[(2-amino-2-imidazolin-4-yl)-hydroxy-methyl]-8-[[2-amino-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)-2-imidazolin-4-yl]-hydroxy-methyl]-3,6,9,12,15,18-hexaketo-11-methylol-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzoic acid Formula: C62H82N12O27 MolecularWeight: 1427.37868

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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)COC(O8)C9=CC=C(C=C9)C(=O)O)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)COC(O8)C9=CC=C(C=C9)C(=O)O)O)O)O)O)C1=CC=CC=C1

InChI

InChI=1S/C62H82N12O27/c1-23(25-5-3-2-4-6-25)37-53(90)68-29(15-24-7-13-28(14-8-24)96-59-47(86)44(83)49(34(21-77)98-59)101-60-48(87)45(84)50-35(99-60)22-95-58(100-50)27-11-9-26(10-12-27)57(93)94)52(89)72-38(40(79)30-16-66-61(63)70-30)55(92)73-39(54(91)69-31(19-75)51(88)65-18-36(78)71-37)41(80)32-17-67-62(64)74(32)56-46(85)43(82)42(81)33(20-76)97-56/h2-14,23,29-35,37-50,56,58-60,75-77,79-87H,15-22H2,1H3,(H2,64,67)(H,65,88)(H,68,90)(H,69,91)(H,71,78)(H,72,89)(H,73,92)(H,93,94)(H3,63,66,70)