Molecule ID: 121232710

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[[(2R)-2-hydroxy-3-[[(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-oxidophosphoryl]oxypropoxy]-oxidophosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate

Description: The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-2-glucosyl-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Ring1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][Ring1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][N][=C][Branch1][C][C][O-1]

InChI: InChI=1S/C83H142N2O32P4/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-106-120(102,103)117-121(104,105)116-82-73(85-66(14)91)75(94)79(70(49-88)113-82)114-81-72(84-65(13)90)76(95)80(71(50-89)112-81)115-119(100,101)108-52-67(92)51-107-118(98,99)109-53-68(47-86)110-83-78(97)77(96)74(93)69(48-87)111-83/h25,27,29,31,33,35,37,39,41,43,45,67-83,86-89,92-97H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,84,90)(H,85,91)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/p-4/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83+/m1/s1

Molecular Properties:
- Polar Surface Area: 532.0 Ų
- LogP: 7.5