Molecule ID: 25171076

IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 16-hydroxyhexadecanoate

Description: The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.

SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO

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

InChI: InChI=1S/C44H82O17S/c1-2-3-4-5-6-7-8-10-13-17-20-23-26-29-36(49)59-42-40(58-35(48)28-25-22-19-16-14-11-9-12-15-18-21-24-27-30-45)38(51)34(32-47)57-44(42)60-43-41(61-62(53,54)55)39(52)37(50)33(31-46)56-43/h33-34,37-47,50-52H,2-32H2,1H3,(H,53,54,55)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1

Molecular Properties:
- Polar Surface Area: 274.0 Ų
- LogP: 9.6