3-[[(10E,20E)-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecakis(oxidanyl)-17-oxidanylidene-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[[(10E,20E)-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecakis(oxidanyl)-17-oxidanylidene-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]-3-oxidanylidene-propanoic acid Openeye Name: 3-[[(10E,20E)-15-[(Z)-1,3-dimethyl-9-[(N'-methylcarbamimidoyl)amino]non-3-enyl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]-3-oxo-propanoic acid CAS Name: 3-[[(10E,20E)-15-[(Z)-10-[[amino(methylimino)methyl]amino]-4-methyldec-4-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]-3-oxopropanoic acid IUPAC Name: 3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid Traditional Name: 3-[[(10E,20E)-15-[(Z)-1,3-dimethyl-9-[(N'-methylamidino)amino]non-3-enyl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-17-keto-8,10,14,18,22,26,30-heptamethyl-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]-3-keto-propionic acid Formula: C58H103N3O18 MolecularWeight: 1130.44772

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC=C(C(C(C(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC(C(C=CC(C(C(=O)OC1C(C)CC(=CCCCCCNC(=NC)N)C)C)O)C)O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C

Isomeric SMILES

CC1CC/C=C(/C(C(C(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC(C(/C=C/C(C(C(=O)OC1C(C)C/C(=C\CCCCCNC(=NC)N)/C)C)O)C)O)O)C)O)C)O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)\C

InChI

InChI=1S/C58H103N3O18/c1-32(16-13-11-12-14-23-61-57(59)60-10)24-37(6)54-36(5)18-15-17-35(4)53(73)39(8)47(66)26-41(62)25-42(77-52(72)30-51(70)71)27-43-28-49(68)55(74)58(76,79-43)31-50(69)34(3)20-21-44(63)38(7)48(67)29-46(65)33(2)19-22-45(64)40(9)56(75)78-54/h16-17,19,22,33-34,36-50,53-55,62-69,73-74,76H,11-15,18,20-21,23-31H2,1-10H3,(H,70,71)(H3,59,60,61)/b22-19+,32-16-,35-17+