Molecule ID: 145864719

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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl sulfate

Description: The molecule is a neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, 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 glycoside, a neoglycolipid and an oligosaccharide sulfate. 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]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch2][#Branch2][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][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O-1][C@H1][Ring2][Branch1][P][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][N][O].[Na+1]

InChI: InChI=1S/C71H128N2O34S.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-40(30-28-26-24-22-20-18-16-14-12-10-8-6-2)36-95-66-56(88)54(86)59(45(35-77)100-66)102-68-57(89)63(51(83)43(33-75)98-68)105-65-48(72-39(4)78)62(104-67-55(87)53(85)49(81)38(3)97-67)60(46(101-65)37-96-108(92,93)94)103-69-58(90)64(52(84)44(34-76)99-69)107-71-31-41(79)47(73-70(71)91)61(106-71)50(82)42(80)32-74;/h38,40-69,74-77,79-90H,5-37H2,1-4H3,(H,72,78)(H,73,91)(H,92,93,94);/q;+1/p-1/t38-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68-,69-,71?;/m0./s1

Molecular Properties:
- Polar Surface Area: 567.0 Ų
- LogP: nan