Molecule ID: 124202352

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-[(2-aminoacetyl)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 strains 7, 14 and 21 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(O)CN)[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][S][O][C@@H1][C@@H1][Branch3][Ring1][Ring1][=Branch1][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][Branch2][N][=C][Branch1][C][O][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][O][Ring1][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][O][P][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][#Branch1][O]

InChI: InChI=1S/C99H168N5O83P/c1-20(114)103-38-45(130)72(173-88-58(143)46(131)41(126)31(13-111)164-88)33(15-113)166-85(38)179-78-54(139)52(137)67(25(118)9-107)170-93(78)162-18-34-43(128)44(129)37(104-36(123)6-101)84(167-34)177-76-62(147)80(181-94-79(55(140)53(138)68(171-94)26(119)10-108)180-90-60(145)49(134)51(136)66(169-90)24(117)8-106)95(183-82(76)83(150)151)176-75-61(146)73(35(187-188(157,158)163-3-2-100)19-161-87-57(142)48(133)50(135)65(168-87)23(116)7-105)174-91(63(75)148)178-77-64(149)92(172-70(28(121)12-110)81(77)182-89-59(144)47(132)42(127)32(14-112)165-89)175-74-30(184-99(97(154)155)4-22(115)40(125)69(186-99)27(120)11-109)5-98(156,96(152)153)185-71(74)29(122)17-160-86-56(141)39(124)21(102)16-159-86/h21-35,37-82,84-95,105-113,115-122,124-149,156H,2-19,100-102H2,1H3,(H,103,114)(H,104,123)(H,150,151)(H,152,153)(H,154,155)(H,157,158)/t21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34+,35-,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+,81+,82-,84+,85+,86+,87-,88+,89-,90+,91+,92+,93-,94+,95-,98+,99+/m0/s1

Molecular Properties:
- Polar Surface Area: 1440.0 Ų
- LogP: -40.0