Molecule ID: 131801232

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[[(2R)-2-hydroxy-3-[oxido-[(2S,3S,4R)-2,3,4-trihydroxy-5-[oxido-[(2S,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]-oxidophosphoryl]oxyoxan-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 groups of 4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.

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](O)[C@H](O)[C@H](O)COP(=O)([O-])OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)CO)[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][Branch2][=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][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch2][Ring1][Branch1][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][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch2][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/C90H157N2O41P5/c1-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)45-46-120-137(116,117)133-138(118,119)132-89-78(92-68(14)98)82(106)86(74(49-95)128-89)130-88-77(91-67(13)97)83(107)87(75(50-96)127-88)131-136(114,115)122-52-69(99)51-121-134(110,111)123-53-71(101)79(103)72(102)54-124-135(112,113)125-55-76(80(104)70(100)47-93)129-90-85(109)84(108)81(105)73(48-94)126-90/h25,27,29,31,33,35,37,39,41,43,45,69-90,93-96,99-109H,15-24,26,28,30,32,34,36,38,40,42,44,46-55H2,1-14H3,(H,91,97)(H,92,98)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-5/b57-27+,58-29+,59-31-,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-/t69-,70-,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89-,90+/m1/s1

Molecular Properties:
- Polar Surface Area: 692.0 Ų
- LogP: 3.1