Molecule ID: 91826582

IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-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]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate

Description: The molecule is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).

SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)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][Branch2][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][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][=Branch1][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/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1

Molecular Properties:
- Polar Surface Area: 464.0 Ų
- LogP: 17.7