Molecule ID: 70678844

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-oxidophosphoryl] phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.

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\COP(=O)([O-])OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[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][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][N][=C][Branch1][C][C][O-1]

InChI: InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-2/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1

Molecular Properties:
- Polar Surface Area: 266.0 Ų
- LogP: 12.7