Molecule ID: 134692077

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-N-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

Description: The molecule is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](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]3N=C(C)O)[C@H](O[C@]3(C(O)=NC)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC

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

InChI: InChI=1S/C68H124N4O25/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-51(82)72-44(45(79)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-90-65-58(87)57(86)60(49(39-75)92-65)94-66-59(88)63(61(50(40-76)93-66)95-64-53(71-43(4)78)56(85)55(84)48(38-74)91-64)97-68(67(89)69-5)36-46(80)52(70-42(3)77)62(96-68)54(83)47(81)37-73/h32,34,44-50,52-66,73-76,79-81,83-88H,6-31,33,35-41H2,1-5H3,(H,69,89)(H,70,77)(H,71,78)(H,72,82)/b34-32+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65+,66-,68-/m0/s1

Molecular Properties:
- Polar Surface Area: 453.0 Ų
- LogP: 5.3