Molecule ID: 118796893

IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(2-hydroxytetracosanoyloxy)octadecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxooctadecan-3-yl] 2-hydroxytetracosanoate

Description: The molecule is a lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit.

SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O[C@H](CCCCCCCCCCCCCCC)CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O

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

InChI: InChI=1S/C96H186N2O23P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-45-49-53-57-61-65-69-73-81(100)93(107)116-79(71-67-63-59-55-51-47-31-27-23-19-15-11-7-3)75-85(102)97-87-90(105)89(104)84(119-96(87)121-123(112,113)114)78-115-95-88(91(106)92(83(77-99)118-95)120-122(109,110)111)98-86(103)76-80(72-68-64-60-56-52-48-32-28-24-20-16-12-8-4)117-94(108)82(101)74-70-66-62-58-54-50-46-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h79-84,87-92,95-96,99-101,104-106H,5-78H2,1-4H3,(H,97,102)(H,98,103)(H2,109,110,111)(H2,112,113,114)/t79-,80-,81?,82?,83-,84-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1

Molecular Properties:
- Polar Surface Area: 393.0 Ų
- LogP: 29.6