Molecule ID: 145864717

IUPAC Name: sodium;[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(3R,4R,8S)-8-hydroxy-6-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxa-5-azabicyclo[2.2.2]octan-1-yl]oxy]oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxan-2-yl]methyl sulfate

Description: The molecule is a neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring.

SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](OC56C[C@H](O)[C@@H](N=C5O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O.[Na+]

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][N][=C][Ring1][#Branch1][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][S][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O-1][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][C][O].[Na+1]

InChI: InChI=1S/C65H118N2O30S.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-38(29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-87-61-52(80)51(79)55(43(34-71)91-61)93-62-53(81)58(48(76)41(32-69)89-62)95-60-46(66-37(3)72)50(78)56(44(92-60)36-88-98(84,85)86)94-63-54(82)59(49(77)42(33-70)90-63)97-65-30-39(73)45(67-64(65)83)57(96-65)47(75)40(74)31-68;/h38-63,68-71,73-82H,4-36H2,1-3H3,(H,66,72)(H,67,83)(H,84,85,86);/q;+1/p-1/t39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61+,62-,63-,65?;/m0./s1

Molecular Properties:
- Polar Surface Area: 509.0 Ų
- LogP: nan