Molecule ID: 129900409

IUPAC Name: (2R,4aR,6S,7R,8R,8aS)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-5-acetyloxy-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3-acetyloxy-6-carboxylato-5-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-7-hydroxy-8-(3-hydroxybutanoyloxy)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-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 glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and one non-stoichiometric O-acetyl group, 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]6CO[C@@](C)(C(=O)[O-])O[C@@H]6[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][Branch2][=Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][O][C@@H1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][Ring1][#Branch2][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=Branch1][O][O][C@@H1][Ring2][Branch2][#Branch1][O]

InChI: InChI=1S/C59H90O49/c1-12(64)5-21(67)99-43-35(81)56(98-20-11-90-59(4,58(87)88)108-40(20)43)104-41-22(68)15(6-60)94-55(34(41)80)101-37-17(8-62)96-52(30(76)26(37)72)100-36-16(7-61)95-51(29(75)25(36)71)89-10-19-39(32(78)45(50(86)93-19)91-13(2)65)102-53-31(77)27(73)38(18(9-63)97-53)103-57-46(92-14(3)66)33(79)42(47(107-57)49(84)85)105-54-28(74)23(69)24(70)44(106-54)48(82)83/h12,15-20,22-47,50-57,60-64,68-81,86H,5-11H2,1-4H3,(H,82,83)(H,84,85)(H,87,88)/p-3/t12?,15-,16-,17-,18-,19-,20-,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+,50+,51-,52+,53+,54-,55+,56+,57-,59-/m1/s1

Molecular Properties:
- Polar Surface Area: 761.0 Ų
- LogP: -12.4