Molecule ID: 54549908

IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-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 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 disaccharide derivative. It derives from a lactose.

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](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][Ring2][O][C][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][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/C48H94O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-64(56,57)36-38(37-65(58,59)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-60-47-45(55)43(53)46(40(34-50)62-47)63-48-44(54)42(52)41(51)39(33-49)61-48/h38-55H,3-37H2,1-2H3/t39-,40-,41+,42+,43-,44-,45-,46-,47-,48+/m1/s1

Molecular Properties:
- Polar Surface Area: 264.0 Ų
- LogP: 10.3