sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(2S,3R)-3-oxidanyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate

Systemtic Name: sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(2S,3R)-3-oxidanyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate Openeye Name: sodium (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoxy]tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate CAS Name: sodium (2S,4S,5R,6R)-5-acetamido-2-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2,2,2-trifluoro-1-oxoethyl)amino]pent-4-enoxy]-3-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate IUPAC Name: sodium (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate Traditional Name: sodium (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoxy]-2-methylol-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate Formula: C30H46F3N2NaO21 MolecularWeight: 850.67202

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OCC(C(C=C)O)NC(=O)C(F)(F)F)CO)CO)O)O.[Na+]

Isomeric SMILES

CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC[C@@H]([C@@H](C=C)O)NC(=O)C(F)(F)F)CO)CO)O)O.[Na+]

InChI

InChI=1S/C30H47F3N2O21.Na/c1-3-11(40)10(35-27(48)30(31,32)33)8-51-25-20(46)19(45)22(15(7-38)53-25)54-26-21(47)24(18(44)14(6-37)52-26)56-29(28(49)50)4-12(41)16(34-9(2)39)23(55-29)17(43)13(42)5-36;/h3,10-26,36-38,40-47H,1,4-8H2,2H3,(H,34,39)(H,35,48)(H,49,50);/q;+1/p-1/t10-,11+,12-,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,29-;/m0./s1