Molecule ID: 126456444

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[[(2R)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[oxido-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]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 an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate 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](O)COP(=O)([O-])OC[C@H](O)[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][=Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][#Branch1][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][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=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/C82H143N2O34P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-107-122(103,104)118-123(105,106)117-82-75(84-67(14)89)77(95)79(72(48-86)114-82)115-81-74(83-66(13)88)78(96)80(73(49-87)113-81)116-121(101,102)111-53-69(91)52-109-119(97,98)108-50-68(90)51-110-120(99,100)112-54-71(93)76(94)70(92)47-85/h25,27,29,31,33,35,37,39,41,43,45,68-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/p-5/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70+,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82+/m0/s1

Molecular Properties:
- Polar Surface Area: 572.0 Ų
- LogP: 5.9