Molecule ID: 134160296

IUPAC Name: (3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol

Description: The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.

SMILES: CSC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](OC[C@H]5O[C@H](OC[C@H]6OC(O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C42H70O33S/c1-76-9-17-21(50)28(57)40(71-17)72-31-13(5-46)68-36(29(58)24(31)53)61-7-15-20(49)27(56)39(69-15)74-33-22(51)11(3-44)66-41(33)63-8-16-32(30(59)37(70-16)62-6-14-19(48)25(54)35(60)64-14)73-42-34(23(52)12(4-45)67-42)75-38-26(55)18(47)10(2-43)65-38/h10-60H,2-9H2,1H3/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34+,35?,36+,37+,38+,39+,40-,41+,42-/m1/s1

Molecular Properties:
- Polar Surface Area: 528.0 Ų
- LogP: -10.8