Molecule ID: 25171490

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] (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoate

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 (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.

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

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][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][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]

InChI: InChI=1S/C56H106O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h41-46,48-53,55-58,60-62H,7-40H2,1-6H3,(H,64,65,66)/t41-,42-,43-,44-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: 16.9