Molecule ID: 91826603

IUPAC Name: [2-azaniumylethoxy(oxido)phosphoryl] [(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[[2-azaniumylethoxy(oxido)phosphoryl]oxy-oxidophosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl] phosphate

Description: The molecule is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino groups of lipid A 1,4'-bis(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 1,4'-bis(2-aminoethyl diphosphate).

SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)OP(=O)(O)OCCN)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)OP(=O)(O)OCCN

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

InChI: InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-2/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1

Molecular Properties:
- Polar Surface Area: 543.0 Ų
- LogP: 23.0