Molecule ID: 25171912

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-octanoyloxyoxan-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 octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.

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

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][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]

InChI: InChI=1S/C48H88O16S/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-33(3)28-34(4)29-35(5)30-36(6)46(55)62-43-41(53)38(32-50)60-48(45(43)61-39(51)27-25-22-12-10-8-2)63-47-44(64-65(56,57)58)42(54)40(52)37(31-49)59-47/h30,33-35,37-38,40-45,47-50,52-54H,7-29,31-32H2,1-6H3,(H,56,57,58)/b36-30+/t33-,34-,35-,37+,38+,40+,41+,42-,43-,44+,45+,47+,48+/m0/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: 12.3