Molecule ID: 86289685

IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4R,5R,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-4,5-dihydroxy-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 N-acetylglucosamine residue five residues from the reducing end acetylated on O-6.

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]2O)[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][N][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@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/C68H115N3O46/c1-16-31(78)39(86)45(92)61(99-16)116-57-43(90)33(80)17(2)100-66(57)113-54-49(96)65(104-21(6)50(54)109-62-46(93)40(87)35(82)25(12-72)106-62)112-53-30(71-23(8)76)60(108-28(38(53)85)15-98-24(9)77)115-56-42(89)32(79)19(4)102-68(56)117-58-44(91)34(81)18(3)101-67(58)114-55-48(95)64(103-20(5)51(55)110-63-47(94)41(88)36(83)26(13-73)107-63)111-52-29(70-22(7)75)59(97-11-10-69)105-27(14-74)37(52)84/h16-21,25-68,72-74,78-96H,10-15,69H2,1-9H3,(H,70,75)(H,71,76)/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

Molecular Properties:
- Polar Surface Area: 740.0 Ų
- LogP: -14.3