Molecule ID: 11062174

IUPAC Name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a trisaccharide derivative.

SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][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][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C54H104O20S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-75(65,66)37-39(38-76(67,68)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-69-52-48(63)45(60)50(41(34-56)71-52)74-54-49(64)46(61)51(42(35-57)72-54)73-53-47(62)44(59)43(58)40(33-55)70-53/h39-64H,3-38H2,1-2H3/t40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+/m1/s1

Molecular Properties:
- Polar Surface Area: 343.0 Ų
- LogP: 8.2