Molecule ID: 91857209

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-6-[(1R)-2-[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-5-[(2R,3S,4R,5R,6R)-4-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]-4-[(2S,3R,4S,5R,6S)-5-[(2R,3R,4R,5R,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carboxy-3-[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-carboxy-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an oligosaccharide derivative that is a dodecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 26 lipopolysaccharide (LPS) core region.

SMILES: NCCOP(=O)(O)O[C@@H](CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@@H]([C@H](O)CO[C@H]4OC[C@H](N)[C@H](O)[C@H]4O)O[C@@](O)(C(=O)O)C[C@H]3O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N)[C@H](O)[C@H]2O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

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

InChI: InChI=1S/C82H140N3O71P/c83-1-2-135-157(130,131)156-28(15-134-71-44(115)37(108)39(110)52(139-71)18(95)5-86)58-48(119)61(146-78-65(150-77-64(42(113)41(112)54(141-77)20(97)7-88)149-74-47(118)38(109)40(111)53(140-74)19(96)6-87)49(120)62(67(152-78)68(123)124)147-69-29(85)60(34(105)27(12-93)136-69)145-72-45(116)35(106)32(103)25(10-91)137-72)50(121)75(143-58)148-63-51(122)76(142-56(22(99)9-90)66(63)151-73-46(117)36(107)33(104)26(11-92)138-73)144-59-24(153-82(80(127)128)3-17(94)31(102)55(155-82)21(98)8-89)4-81(129,79(125)126)154-57(59)23(100)14-133-70-43(114)30(101)16(84)13-132-70/h16-67,69-78,86-122,129H,1-15,83-85H2,(H,123,124)(H,125,126)(H,127,128)(H,130,131)/t16-,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+,54+,55+,56+,57+,58+,59+,60+,61-,62+,63+,64-,65+,66+,67-,69+,70+,71-,72-,73-,74+,75+,76+,77+,78-,81+,82+/m0/s1

Molecular Properties:
- Polar Surface Area: 1230.0 Ų
- LogP: -34.5