Molecule ID: 53262385

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a branched ten-membered glucosamine oligosaccharide consisting of two fucose, three glucosamine, one glucose (at the reducing end) and four galactose units, linked as shown.

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

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

InChI: InChI=1S/C66H111N3O49/c1-14-30(80)39(89)45(95)61(101-14)117-55-41(91)32(82)19(6-70)105-65(55)113-50-23(10-74)107-58(27(36(50)86)67-16(3)77)100-13-26-35(85)54(116-60-29(69-18(5)79)38(88)51(25(12-76)109-60)114-66-56(42(92)33(83)20(7-71)106-66)118-62-46(96)40(90)31(81)15(2)102-62)48(98)64(110-26)111-49-24(11-75)108-59(28(37(49)87)68-17(4)78)115-53-34(84)21(8-72)104-63(47(53)97)112-52-22(9-73)103-57(99)44(94)43(52)93/h14-15,19-66,70-76,80-99H,6-13H2,1-5H3,(H,67,77)(H,68,78)(H,69,79)/t14-,15-,19+,20+,21+,22+,23+,24+,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-/m0/s1

Molecular Properties:
- Polar Surface Area: 809.0 Ų
- LogP: -18.7