[(1S,2R,3S,4R,5R)-2,3-bis(3-oxidanyltetradecanoyloxy)-4,5-diphosphonatooxy-cyclohexyl] phosphate; [2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]azanium

Systemtic Name: [(1S,2R,3S,4R,5R)-2,3-bis(3-oxidanyltetradecanoyloxy)-4,5-diphosphonatooxy-cyclohexyl] phosphate; [2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]azanium Openeye Name: [(1S,2R,3S,4R,5R)-2,3-bis(3-hydroxytetradecanoyloxy)-4,5-diphosphonatooxy-cyclohexyl] phosphate; [2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonium CAS Name: [(1S,2R,3S,4R,5R)-2,3-bis(3-hydroxy-1-oxotetradecoxy)-4,5-diphosphonatooxycyclohexyl] phosphate; [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ammonium IUPAC Name: [(1S,2R,3S,4R,5R)-2,3-bis(3-hydroxytetradecanoyloxy)-4,5-diphosphonatooxycyclohexyl] phosphate; [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium Traditional Name: [(1S,2R,3S,4R,5R)-2,3-bis(3-hydroxytetradecanoyloxy)-4,5-diphosphato-cyclohexyl] phosphate; (2-hydroxy-1,1-dimethylol-ethyl)ammonium Formula: C58H133N6O36P3 MolecularWeight: 1583.616503

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)OC1C(CC(C(C1OC(=O)CC(CCCCCCCCCCC)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O

Isomeric SMILES

CCCCCCCCCCCC(CC(=O)O[C@H]1[C@H](C[C@H]([C@@H]([C@H]1OC(=O)CC(CCCCCCCCCCC)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O.C(C(CO)(CO)[NH3+])O

InChI

InChI=1S/C34H67O18P3.6C4H11NO3/c1-3-5-7-9-11-13-15-17-19-21-26(35)23-30(37)48-32-28(50-53(39,40)41)25-29(51-54(42,43)44)33(52-55(45,46)47)34(32)49-31(38)24-27(36)22-20-18-16-14-12-10-8-6-4-2;6*5-4(1-6,2-7)3-8/h26-29,32-36H,3-25H2,1-2H3,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47);6*6-8H,1-3,5H2/t26?,27?,28-,29+,32-,33-,34-;;;;;;/m0....../s1