Molecule ID: 124202353

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,4R,5R,6S)-5-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6S)-6-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2-aminoacetyl)amino]-4,5-dihydroxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-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 undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 42 lipopolysaccharide (LPS) core region.

SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[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]([C@H](O)CO[C@H]7OC[C@H](N)[C@H](O)[C@H]7O)O[C@@](O)(C(=O)O)C[C@H]6O[C@]6(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O6)O[C@H]([C@@H](O)CO)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H]([C@H](CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)OP(=O)(O)OCCN)[C@H]4O)O[C@@H]3C(=O)O)[C@H](N=C(O)CN)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(O)=N[C@@H](CCCCN)C(=O)O)[C@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C84H142N7O67P/c1-20(97)89-35-62(148-77-51(119)44(112)46(114)66(152-77)69(124)90-22(70(125)126)4-2-3-5-85)40(108)30(15-96)141-72(35)138-18-31-39(107)41(109)34(91-33(103)10-87)73(143-31)150-64-47(115)52(120)78(154-68(64)71(127)128)149-63-53(121)60(32(158-159(134,135)140-7-6-86)19-139-75-49(117)43(111)45(113)56(144-75)24(99)11-92)146-79(54(63)122)151-65-55(123)80(145-58(26(101)13-94)67(65)153-76-50(118)42(110)38(106)29(14-95)142-76)147-61-28(155-84(82(131)132)8-23(98)37(105)57(157-84)25(100)12-93)9-83(133,81(129)130)156-59(61)27(102)17-137-74-48(116)36(104)21(88)16-136-74/h21-32,34-68,72-80,92-96,98-102,104-123,133H,2-19,85-88H2,1H3,(H,89,97)(H,90,124)(H,91,103)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,134,135)/t21-,22-,23+,24-,25+,26-,27+,28+,29+,30+,31+,32-,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-,72+,73+,74+,75-,76-,77+,78-,79+,80+,83+,84+/m0/s1

Molecular Properties:
- Polar Surface Area: 1220.0 Ų
- LogP: -35.4