Molecule ID: 90659823

IUPAC Name: N-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl]formamide

Description: The molecule is an amino tetrasaccharide consisting of four N-formyl-alpha-D-perosamine residues linked (1->2) throughout; forms the minimal structure for the A epitope of Brucella spp. It has a role as an epitope.

SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@H]4[C@@H](O)[C@H](N=CO)[C@@H](C)O[C@@H]4O)O[C@H](C)[C@@H](N=CO)[C@@H]3O)O[C@H](C)[C@@H](N=CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1N=CO

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

InChI: InChI=1S/C28H46N4O17/c1-9-14(30-6-34)18(38)22(25(42)43-9)47-27-24(20(40)16(32-8-36)11(3)45-27)49-28-23(19(39)15(31-7-35)12(4)46-28)48-26-21(41)17(37)13(29-5-33)10(2)44-26/h5-28,37-42H,1-4H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 302.0 Ų
- LogP: -5.3