Molecule ID: 56955937

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-(3-hydroxybutanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronate residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two non-stoichiometric O-acetyl groups and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.

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

SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O][C@@H1][Branch2][#Branch1][#C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C@H1][Ring1][S][O][C@H1][Ring2][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][P][O][O][C@@H1][Ring2][Branch2][C][O]

InChI: InChI=1S/C56H88O47/c1-11(62)4-20(65)95-40-21(66)14(5-57)91-55(34(40)79)100-41-22(67)15(6-58)90-54(35(41)80)97-37-17(8-60)93-51(30(75)26(37)71)96-36-16(7-59)92-50(29(74)25(36)70)86-10-19-39(32(77)44(49(85)89-19)87-12(2)63)98-52-31(76)27(72)38(18(9-61)94-52)99-56-45(88-13(3)64)33(78)42(46(103-56)48(83)84)101-53-28(73)23(68)24(69)43(102-53)47(81)82/h11,14-19,21-46,49-62,66-80,85H,4-10H2,1-3H3,(H,81,82)(H,83,84)/p-2/t11?,14-,15-,16-,17-,18-,19-,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+,49+,50-,51+,52+,53-,54+,55+,56-/m1/s1

Molecular Properties:
- Polar Surface Area: 743.0 Ų
- LogP: -13.3