Molecule ID: 91846834

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[(2R,3S,4R,5R,6R)-4-[(2S,3S,4S,5S,6S)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3-[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-2-[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-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 decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 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]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]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][=Branch1][Ring2][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][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][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][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][N][O]

InChI: InChI=1S/C69H118N3O60P/c70-1-2-115-133(110,111)132-24(13-114-60-37(96)32(91)34(93)44(118-60)16(80)5-73)49-40(99)51(123-65-54(126-62-39(98)33(92)35(94)45(119-62)17(81)6-74)41(100)52(56(128-65)57(103)104)124-58-25(72)30(89)28(87)22(9-77)116-58)42(101)63(121-49)125-53-43(102)64(120-47(19(83)8-76)55(53)127-61-38(97)31(90)29(88)23(10-78)117-61)122-50-21(129-69(67(107)108)3-15(79)27(86)46(131-69)18(82)7-75)4-68(109,66(105)106)130-48(50)20(84)12-113-59-36(95)26(85)14(71)11-112-59/h14-56,58-65,73-102,109H,1-13,70-72H2,(H,103,104)(H,105,106)(H,107,108)(H,110,111)/t14-,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+,54+,55+,56-,58+,59+,60-,61-,62+,63+,64+,65-,68+,69+/m0/s1

Molecular Properties:
- Polar Surface Area: 1050.0 Ų
- LogP: -30.7