Molecule ID: 52940090

IUPAC Name: (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[oxido-[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]oxyphosphoryl]oxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylatobutanoyl]amino]-2-azaniumyl-7-[[(2R)-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoate

Description: The molecule is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.

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](O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H](N)C(=O)O)C(O)=N[C@H](C)C([O-])=N[C@H](C)C(=O)O)C(=O)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][Branch1][C][O][C@H1][Branch2][=Branch1][#Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O-1][=N][C@H1][Branch2][Ring2][=C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=N][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O-1][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O-1]

InChI: InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1

Molecular Properties:
- Polar Surface Area: 490.0 Ų
- LogP: 13.5