[2-[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-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] 3-methylpentanoate

Systemtic Name: [2-[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-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] 3-methylpentanoate Openeye Name: [2-[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-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 3-methylpentanoate CAS Name: 3-methylpentanoic acid [2-[[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]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl] ester IUPAC Name: [2-[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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylpentanoate Traditional Name: 3-methylvaleric acid [2-[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-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl] ester Formula: C60H88N12O26 MolecularWeight: 1393.40552

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC(=O)OC1C(C(OC(C1O)OC2C(OC(C(C2O)O)OC3=CC=C(C=C3)CC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)C5=CC=CC=C5)CO)C(C6CN=C(N6C7C(C(C(C(O7)CO)O)O)O)N)O)C(C8CN=C(N8)N)O)CO)CO)O

Isomeric SMILES

CCC(C)CC(=O)OC1C(C(OC(C1O)OC2C(OC(C(C2O)O)OC3=CC=C(C=C3)CC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)C5=CC=CC=C5)CO)C(C6CN=C(N6C7C(C(C(C(O7)CO)O)O)O)N)O)C(C8CN=C(N8)N)O)CO)CO)O

InChI

InChI=1S/C60H88N12O26/c1-4-23(2)14-36(78)97-50-43(82)33(21-75)95-58(48(50)87)98-49-34(22-76)96-57(47(86)45(49)84)93-27-12-10-25(11-13-27)15-28-52(89)70-38(40(79)29-16-64-59(61)68-29)55(92)71-39(41(80)31-17-65-60(62)72(31)56-46(85)44(83)42(81)32(20-74)94-56)54(91)67-30(19-73)51(88)63-18-35(77)69-37(53(90)66-28)24(3)26-8-6-5-7-9-26/h5-13,23-24,28-34,37-50,56-58,73-76,79-87H,4,14-22H2,1-3H3,(H2,62,65)(H,63,88)(H,66,90)(H,67,91)(H,69,77)(H,70,89)(H,71,92)(H3,61,64,68)