5-[6-(acetyloxymethyl)-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-4-(4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-3-oxidanyl-oxan-2-yl]-2-azanyl-5-oxidanyl-3,6-bis(oxidanylidene)cyclohexene-1-carboxylic acid

Systemtic Name: 5-[6-(acetyloxymethyl)-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-4-(4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-3-oxidanyl-oxan-2-yl]-2-azanyl-5-oxidanyl-3,6-bis(oxidanylidene)cyclohexene-1-carboxylic acid Openeye Name: 5-[6-(acetoxymethyl)-3-hydroxy-4-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-tetrahydropyran-2-yl]-2-amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid CAS Name: 5-[6-(acetyloxymethyl)-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-2-oxanyl)oxy]-5-[(Z)-2-isothiocyanato-1-oxobut-2-enoxy]-2-oxanyl]-2-amino-5-hydroxy-3,6-dioxo-1-cyclohexenecarboxylic acid IUPAC Name: 5-[6-(acetyloxymethyl)-3-hydroxy-4-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid Traditional Name: 5-[6-(acetoxymethyl)-3-hydroxy-4-(5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-tetrahydropyran-2-yl]-2-amino-5-hydroxy-3,6-diketo-cyclohexene-1-carboxylic acid Formula: C27H34N2O15S MolecularWeight: 658.62826

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C(=O)OC1C(OC(C(C1OC2CC(C(C(O2)C)O)OC)O)C3(CC(=O)C(=C(C3=O)C(=O)O)N)O)COC(=O)C)N=C=S

Isomeric SMILES

C/C=C(/C(=O)OC1C(OC(C(C1OC2CC(C(C(O2)C)O)OC)O)C3(CC(=O)C(=C(C3=O)C(=O)O)N)O)COC(=O)C)\N=C=S

InChI

InChI=1S/C27H34N2O15S/c1-5-12(29-9-45)26(37)44-21-15(8-40-11(3)30)42-24(27(38)7-13(31)18(28)17(23(27)34)25(35)36)20(33)22(21)43-16-6-14(39-4)19(32)10(2)41-16/h5,10,14-16,19-22,24,32-33,38H,6-8,28H2,1-4H3,(H,35,36)/b12-5-