12-[[4-[5-[[2-(1-adamantylmethyl)-6-(hydroxymethyl)-7-oxidanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxyphenyl]methyl]-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)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Systemtic Name: 12-[[4-[5-[[2-(1-adamantylmethyl)-6-(hydroxymethyl)-7-oxidanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxyphenyl]methyl]-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)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Openeye Name: 12-[[4-[5-[[2-(1-adamantylmethyl)-7-hydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl]-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)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone CAS Name: 12-[[4-[[5-[[2-(1-adamantylmethyl)-7-hydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl]-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)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name: 12-[[4-[5-[[2-(1-adamantylmethyl)-7-hydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-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)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Traditional Name: 12-[4-[5-[[2-(1-adamantylmethyl)-7-hydroxy-6-methylol-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl]-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]-3-methylol-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone Formula: C66H94N12O25 MolecularWeight: 1455.51796

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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)OC7C8C(C(C(O7)CO)O)OC(O8)CC91CC2CC(C9)CC(C2)C1)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)OC7C8C(C(C(O7)CO)O)OC(O8)CC91CC2CC(C9)CC(C2)C1)O)O)C1=CC=CC=C1

InChI

InChI=1S/C66H94N12O25/c1-26(31-5-3-2-4-6-31)42-58(94)72-33(14-27-7-9-32(10-8-27)97-62-52(91)50(89)53(39(25-82)100-62)103-63-55-54(48(87)38(24-81)99-63)101-41(102-55)18-66-15-28-11-29(16-66)13-30(12-28)17-66)57(93)76-43(45(84)34-19-70-64(67)74-34)60(96)77-44(59(95)73-35(22-79)56(92)69-21-40(83)75-42)46(85)36-20-71-65(68)78(36)61-51(90)49(88)47(86)37(23-80)98-61/h2-10,26,28-30,33-39,41-55,61-63,79-82,84-91H,11-25H2,1H3,(H2,68,71)(H,69,92)(H,72,94)(H,73,95)(H,75,83)(H,76,93)(H,77,96)(H3,67,70,74)