Molecule ID: 45480577

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2-[(2R,3R,4S,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@@H]([C@@H](O)CO)O[C@H](O)[C@H]3O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17+,18-,19-,20-,21+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 318.0 Ų
- LogP: -7.0