Molecule ID: 25171914

IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-tetracosanoyloxyoxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate

Description: The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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)/C(C)=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC

SELFIES: [C][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][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][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C64H120O16S/c1-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-55(67)77-61-59(57(69)54(48-66)76-64(61)79-63-60(80-81(72,73)74)58(70)56(68)53(47-65)75-63)78-62(71)52(6)46-51(5)45-50(4)44-49(3)42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-2/h46,49-51,53-54,56-61,63-66,68-70H,7-45,47-48H2,1-6H3,(H,72,73,74)/b52-46+/t49-,50-,51-,53+,54+,56+,57+,58-,59-,60+,61+,63+,64+/m0/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: 21.0