Molecule ID: 56955935

IUPAC Name: (2S,4aR,6S,7R,8R,8aR)-8-[[(2R,4aR,6S,7R,8R,8aS)-2-carboxylato-7-hydroxy-8-(3-hydroxybutanoyloxy)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(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-7-hydroxy-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 two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet 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]5CO[C@](C)(C(=O)[O-])O[C@H]5[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][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][#Branch1][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][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][Ring2][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][O][O][C@@H1][Ring2][Branch2][N][O]

InChI: InChI=1S/C62H92O51/c1-13(66)6-22(69)103-43-34(81)57(102-20-11-93-61(4,59(88)89)112-40(20)43)109-44-35(82)56(101-21-12-94-62(5,60(90)91)113-41(21)44)105-37-17(8-64)99-53(30(77)26(37)73)104-36-16(7-63)98-52(29(76)25(36)72)92-10-19-39(32(79)46(51(87)97-19)95-14(2)67)106-54-31(78)27(74)38(18(9-65)100-54)107-58-47(96-15(3)68)33(80)42(48(111-58)50(85)86)108-55-28(75)23(70)24(71)45(110-55)49(83)84/h13,16-21,23-48,51-58,63-66,70-82,87H,6-12H2,1-5H3,(H,83,84)(H,85,86)(H,88,89)(H,90,91)/p-4/t13?,16-,17-,18-,19-,20-,21-,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+,51+,52-,53+,54+,55-,56+,57+,58-,61-,62+/m1/s1

Molecular Properties:
- Polar Surface Area: 779.0 Ų
- LogP: -11.6