Molecule ID: 122391224

IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(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-4-acetyloxy-5-hydroxy-6-methyloxan-3-yl]oxy-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-3-hydroxyoxan-2-yl]methyl acetate

Description: 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 the N-acetylglucosamine residue five residues from the reducing end acetylated on O-3 and O-6 respectively.

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

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

InChI: InChI=1S/C70H117N3O47/c1-17-33(81)41(89)46(94)63(101-17)118-58-44(92)34(82)18(2)102-68(58)116-56-50(98)67(106-22(6)51(56)112-64-47(95)42(90)37(85)27(13-74)109-64)115-54-32(73-24(8)78)62(111-30(40(54)88)16-100-25(9)79)120-60-55(107-26(10)80)36(84)20(4)104-70(60)119-59-45(93)35(83)19(3)103-69(59)117-57-49(97)66(105-21(5)52(57)113-65-48(96)43(91)38(86)28(14-75)110-65)114-53-31(72-23(7)77)61(99-12-11-71)108-29(15-76)39(53)87/h17-22,27-70,74-76,81-98H,11-16,71H2,1-10H3,(H,72,77)(H,73,78)/t17-,18-,19-,20-,21-,22-,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-/m0/s1

Molecular Properties:
- Polar Surface Area: 746.0 Ų
- LogP: -13.7