The molecule is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end acetylated on O-3.
IUPAC name: [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(2-aminoethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyloxan-4-yl] acetate
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]4N=C(C)O)O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](C)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][#Branch1][Branch2][O][C@H1][C@H1][Branch2][=Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][Branch1][O][C][C][N][C@@H1][Ring1][=N][N][=C][Branch1][C][C][O][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][#Branch2][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][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#C][O][C@@H1][Ring2][Branch1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][=C][O][C@@H1][O][C@@H1][Branch1][C][C][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][Branch2][Ring2][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring2][Branch2][O][C@H1][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C68H115N3O46/c1-16-31(79)39(87)44(92)61(98-16)115-56-42(90)32(80)17(2)99-66(56)113-54-48(96)65(103-21(6)49(54)109-62-45(93)40(88)35(83)25(12-72)107-62)112-52-30(71-23(8)77)60(106-28(15-75)38(52)86)117-58-53(104-24(9)78)34(82)19(4)101-68(58)116-57-43(91)33(81)18(3)100-67(57)114-55-47(95)64(102-20(5)50(55)110-63-46(94)41(89)36(84)26(13-73)108-63)111-51-29(70-22(7)76)59(97-11-10-69)105-27(14-74)37(51)85/h16-21,25-68,72-75,79-96H,10-15,69H2,1-9H3,(H,70,76)(H,71,77)/t16-,17-,18-,19-,20-,21-,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-/m0/s1
Topological polar surface area: 740.0
XLogP: -13.8