Molecule ID: 53262344

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6R)-5-hydroxy-2-[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2).

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

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

InChI: InChI=1S/C42H68O36/c1-8(46)65-7-14-17(51)22(56)32(76-39-26(60)21(55)23(57)31(75-39)35(62)63)40(71-14)73-29-19(53)13(4-45)70-42(34(29)78-38-25(59)16(50)10(48)6-67-38)74-30-20(54)12(3-44)69-41(33(30)77-37-24(58)15(49)9(47)5-66-37)72-28-18(52)11(2-43)68-36(64)27(28)61/h9-34,36-45,47-61,64H,2-7H2,1H3,(H,62,63)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,36+,37+,38+,39+,40-,41-,42-/m1/s1

Molecular Properties:
- Polar Surface Area: 568.0 Ų
- LogP: -11.7