Molecule ID: 91852330

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,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3-amino-4,5-dihydroxyoxan-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-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]-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 tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 15 lipopolysaccharide (LPS) core region.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)[C@@H](O[C@H]7[C@@H]([C@H](O)CO[C@H]8OC[C@H](N)[C@H](O)[C@H]8O)O[C@@](O)(C(=O)O)C[C@H]7O[C@]7(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O7)O[C@H]([C@@H](O)CO)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H]([C@H](CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)OP(=O)(O)OCCN)[C@H]5O)O[C@@H]4C(=O)O)[C@H](N)[C@@H](O)[C@@H]3O)O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch3][Ring1][Ring2][#Branch2][O][C@@H1][C@@H1][Branch3][Ring1][C][S][O][C][C@H1][O][C@H1][Branch2][P][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][S][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][Branch2][=N][Ring2][O][C@@H1][C@H1][Branch1][C][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][O][C@H1][Branch2][Ring2][#Branch2][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][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@H1][Ring2][#Branch1][#C][O][O][C@@H1][Ring2][#Branch2][Ring1][C][=Branch1][C][=O][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch2][#C][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][O][=N][O][O][C@H1][Branch1][Ring1][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][=N][Ring1][O]

InChI: InChI=1S/C97H165N4O82P/c1-19(111)101-36-43(126)70(169-86-56(139)44(127)39(122)30(12-108)160-86)32(14-110)162-83(36)175-76-52(135)50(133)65(24(115)8-104)166-91(76)158-17-33-41(124)42(125)35(100)82(163-33)173-74-60(143)78(177-92-77(53(136)51(134)66(167-92)25(116)9-105)176-88-58(141)47(130)49(132)64(165-88)23(114)7-103)93(179-80(74)81(146)147)172-73-59(142)71(34(183-184(153,154)159-3-2-98)18-157-85-55(138)46(129)48(131)63(164-85)22(113)6-102)170-89(61(73)144)174-75-62(145)90(168-68(27(118)11-107)79(75)178-87-57(140)45(128)40(123)31(13-109)161-87)171-72-29(180-97(95(150)151)4-21(112)38(121)67(182-97)26(117)10-106)5-96(152,94(148)149)181-69(72)28(119)16-156-84-54(137)37(120)20(99)15-155-84/h20-80,82-93,102-110,112-145,152H,2-18,98-100H2,1H3,(H,101,111)(H,146,147)(H,148,149)(H,150,151)(H,153,154)/t20-,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+,68+,69+,70-,71+,72+,73-,74+,75+,76-,77-,78+,79+,80-,82+,83+,84+,85-,86+,87-,88+,89+,90+,91-,92+,93-,96+,97+/m0/s1

Molecular Properties:
- Polar Surface Area: 1410.0 Ų
- LogP: -39.4