Molecule ID: 56927883

IUPAC Name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,4'S,4aR,5S,5'R,6'R,7R,8R,8aR)-5'-acetamido-4',8-dihydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1R,2R)-1,2,3-trihydroxypropyl]spiro[4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazine-2,2'-oxane]-5-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide

Description: The molecule is a lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is an oxaspiro compound, an azaspiro compound, a lactam and a ganglioside derivative.

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@@]4(C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)C(O)=N[C@@H]23)[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][#Branch1][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring1][#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][Ring1][P][C][Branch1][C][O][=N][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][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/C59H107N3O19/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(70)61-40(41(67)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-76-57-52(74)51(73)53(45(37-65)78-57)79-56-48-55(50(72)44(36-64)77-56)81-59(58(75)62-48)34-42(68)47(60-39(3)66)54(80-59)49(71)43(69)35-63/h30,32,40-45,47-57,63-65,67-69,71-74H,4-29,31,33-38H2,1-3H3,(H,60,66)(H,61,70)(H,62,75)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 345.0 Ų
- LogP: 7.9