Molecule ID: 91820497

IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxy-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate

Description: The molecule is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA.

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

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

InChI: InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1

Molecular Properties:
- Polar Surface Area: 400.0 Ų
- LogP: 21.7