Molecule ID: 121225507

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-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate

Description: The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has a role as an antigen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.

SMILES: CCCCCCCCCCCCCCCCCC(=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@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCC

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

InChI: InChI=1S/C70H134O17S/c1-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-61(74)84-67-65(63(76)60(49-72)83-70(67)86-69-66(87-88(79,80)81)64(77)62(75)59(48-71)82-69)85-68(78)57(10)47-55(8)45-53(6)43-51(4)41-50(3)42-52(5)44-54(7)46-56(9)58(73)39-37-35-33-31-29-27-24-22-20-18-16-14-12-2/h50-60,62-67,69-73,75-77H,11-49H2,1-10H3,(H,79,80,81)/t50-,51+,52-,53+,54-,55+,56-,57+,58?,59-,60-,62-,63-,64+,65+,66-,67-,69-,70-/m1/s1

Molecular Properties:
- Polar Surface Area: 274.0 Ų
- LogP: 21.6