Molecule ID: 46878586

IUPAC Name: [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate

Description: The molecule is a derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions. It is a trehalose sulfate, an organosulfate oxoanion 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)[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@H](O)CCCCCCCCCCCCCCC

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-1][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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/p-1/t48-,49+,50-,51+,52-,53+,54-,55+,56-,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1

Molecular Properties:
- Polar Surface Area: 277.0 Ų
- LogP: 20.4