[(2S)-3-[3-[(3S)-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]-1-[(5S)-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexyl]-5-oxidanyl-pyridin-1-ium-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: [(2S)-3-[3-[(3S)-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]-1-[(5S)-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexyl]-5-oxidanyl-pyridin-1-ium-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: [(1S)-1-[[3-[(3S)-3-azaniumyl-4-hydroxy-4-oxo-butyl]-1-[(5S)-5-azaniumyl-6-hydroxy-6-oxo-hexyl]-5-hydroxy-pyridin-1-ium-4-yl]methyl]-2-hydroxy-2-oxo-ethyl]ammonium; 2,2,2-trifluoroacetate CAS Name: [(2S)-3-[3-[(3S)-3-ammonio-4-hydroxy-4-oxobutyl]-1-[(5S)-5-ammonio-6-hydroxy-6-oxohexyl]-5-hydroxy-4-pyridin-1-iumyl]-1-hydroxy-1-oxopropan-2-yl]ammonium; 2,2,2-trifluoroacetate IUPAC Name: [(2S)-3-[3-[(3S)-3-azaniumyl-4-hydroxy-4-oxobutyl]-1-[(5S)-5-azaniumyl-6-hydroxy-6-oxohexyl]-5-hydroxypyridin-1-ium-4-yl]-1-hydroxy-1-oxopropan-2-yl]azanium; 2,2,2-trifluoroacetate Traditional Name: [(1S)-1-[[3-[(3S)-3-ammonio-4-hydroxy-4-keto-butyl]-1-[(5S)-5-ammonio-6-hydroxy-6-keto-hexyl]-5-hydroxy-pyridin-1-ium-4-yl]methyl]-2-hydroxy-2-keto-ethyl]ammonium; 2,2,2-trifluoroacetate Formula: C26H32F12N4O15 MolecularWeight: 868.530918

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)[NH3+])O)CC(C(=O)O)[NH3+])CCC(C(=O)O)[NH3+].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1=C(C(=C(C=[N+]1CCCC[C@@H](C(=O)O)[NH3+])O)C[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C18H28N4O7.4C2HF3O2/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29;4*3-2(4,5)1(6)7/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29);4*(H,6,7)/t12-,13-,14-;;;;/m0..../s1