[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-5-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]methyl]-4-oxidanyl-oxan-2-yl]oxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate

Systemtic Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-5-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]methyl]-4-oxidanyl-oxan-2-yl]oxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate Openeye Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-4-hydroxy-6-[[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]methyl]-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4,5,6-tetrahydroxy-cyclohexyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate CAS Name: [(1R,2R,3S,4R,5R,6R)-2-[[(2R,3R,4R,5S,6R)-3-ammonio-4-hydroxy-6-[[[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxopropyl]amino]methyl]-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-bis(1-oxotetradecoxy)propyl] phosphate IUPAC Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-4-hydroxy-6-[[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]methyl]-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate Traditional Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-ammonio-4-hydroxy-6-[[3-[(7-nitrobenzofurazan-4-yl)amino]propanoylamino]methyl]-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4,5,6-tetrahydroxy-cyclohexyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate Formula: C58H99N6O25P MolecularWeight: 1311.405621

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1OC2C(C(C(C(O2)CNC(=O)CCNC3=CC=C(C4=NON=C34)[N+](=O)[O-])OC5C(C(C(C(O5)CO)O)O)O)O)[NH3+])O)O)O)O)OC(=O)CCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)CCNC3=CC=C(C4=NON=C34)[N+](=O)[O-])O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)[NH3+])O)O)O)O)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C58H99N6O25P/c1-3-5-7-9-11-13-15-17-19-21-23-25-41(67)81-33-35(83-42(68)26-24-22-20-18-16-14-12-10-8-6-4-2)34-82-90(79,80)88-56-52(75)50(73)49(72)51(74)55(56)87-57-43(59)47(70)54(86-58-53(76)48(71)46(69)39(32-65)85-58)38(84-57)31-61-40(66)29-30-60-36-27-28-37(64(77)78)45-44(36)62-89-63-45/h27-28,35,38-39,43,46-58,60,65,69-76H,3-26,29-34,59H2,1-2H3,(H,61,66)(H,79,80)/t35-,38-,39-,43-,46-,47-,48+,49-,50-,51+,52-,53+,54-,55-,56-,57-,58-/m1/s1