2-[[5-azaniumyl-2-(hydroxymethyl)-3,6,6-trimethyl-4-oxidanyl-oxan-3-yl]methoxymethyl]-2-methyl-4-oxidanyl-3-sulfonatooxy-3,4-dihydropyran-6-carboxylate

Systemtic Name: 2-[[5-azaniumyl-2-(hydroxymethyl)-3,6,6-trimethyl-4-oxidanyl-oxan-3-yl]methoxymethyl]-2-methyl-4-oxidanyl-3-sulfonatooxy-3,4-dihydropyran-6-carboxylate Openeye Name: 2-[[5-azaniumyl-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyl-tetrahydropyran-3-yl]methoxymethyl]-4-hydroxy-2-methyl-3-sulfonatooxy-3,4-dihydropyran-6-carboxylate CAS Name: 2-[[5-ammonio-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyl-3-oxanyl]methoxymethyl]-4-hydroxy-2-methyl-3-sulfonatooxy-3,4-dihydropyran-6-carboxylate IUPAC Name: 2-[[5-azaniumyl-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-4-hydroxy-2-methyl-3-sulfonatooxy-3,4-dihydropyran-6-carboxylate Traditional Name: 2-[(5-ammonio-4-hydroxy-3,6,6-trimethyl-2-methylol-tetrahydropyran-3-yl)methoxymethyl]-4-hydroxy-2-methyl-3-sulfato-3,4-dihydropyran-6-carboxylate Formula: C18H30NO12S- MolecularWeight: 484.4953

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(C(C(O1)CO)(C)COCC2(C(C(C=C(O2)C(=O)[O-])O)OS(=O)(=O)[O-])C)O)[NH3+])C

Isomeric SMILES

CC1(C(C(C(C(O1)CO)(C)COCC2(C(C(C=C(O2)C(=O)[O-])O)OS(=O)(=O)[O-])C)O)[NH3+])C

InChI

InChI=1S/C18H31NO12S/c1-16(2)12(19)13(22)17(3,11(6-20)30-16)7-28-8-18(4)14(31-32(25,26)27)9(21)5-10(29-18)15(23)24/h5,9,11-14,20-22H,6-8,19H2,1-4H3,(H,23,24)(H,25,26,27)/p-1