Molecule ID: 45266860

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

Description: The molecule is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species. It is an oligosaccharide derivative and a glucosamine oligosaccharide.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O[C@H]3[C@@H](O[C@@H]4[C@@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H]([C@@H](O)CO)OC(O)[C@H]6O)O[C@H]([C@@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O)O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)O[C@H](CO)[C@H](O)[C@@H]3O)O[C@H](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][O][=N][O][C@H1][C@@H1][Branch2][#Branch2][Branch2][O][C@H1][C@@H1][Branch2][=Branch2][Ring1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][#Branch2][O][C@@H1][C@H1][Branch1][C][O][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][Branch1][C][O][C@H1][Ring1][N][O][O][C@H1][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@H1][Ring2][Ring2][=Branch1][O][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][Ring2][Branch1][N][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][=N][O]

InChI: InChI=1S/C53H91NO44/c1-10(61)54-19-25(70)20(65)14(4-57)86-47(19)97-44-28(73)22(67)17(7-60)89-53(44)98-45-29(74)23(68)16(6-59)88-52(45)96-41-24(69)18(9-85-48-31(76)26(71)21(66)15(5-58)87-48)90-50(36(41)81)95-43-34(79)40(13(64)8-84-49-32(77)27(72)30(75)38(92-49)11(62)2-55)93-51(37(43)82)94-42-33(78)39(12(63)3-56)91-46(83)35(42)80/h11-53,55-60,62-83H,2-9H2,1H3,(H,54,61)/t11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46?,47+,48-,49-,50+,51+,52+,53+/m0/s1

Molecular Properties:
- Polar Surface Area: 734.0 Ų
- LogP: -16.2