Molecule ID: 45480612

IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6S)-3-acetamido-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide

Description: The molecule is a linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has a role as an epitope.

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

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

InChI: InChI=1S/C30H51N3O20/c1-8-18(39)26(17(33-11(4)38)29(48-8)52-25-16(32-10(3)37)27(46)49-13(6-35)21(25)42)53-28-15(31-9(2)36)22(43)20(41)14(51-28)7-47-30-24(45)23(44)19(40)12(5-34)50-30/h8,12-30,34-35,39-46H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 354.0 Ų
- LogP: -7.4