Molecule ID: 134160305

IUPAC Name: (3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

Description: The molecule is a branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6), with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose.

SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C49H82O41/c50-1-10-19(53)29(63)38(72)47(82-10)90-40-31(65)23(57)14(88-49(40)78-4-13-22(56)28(62)32(66)41(73)80-13)9-79-48-39(30(64)20(54)11(2-51)83-48)89-46-37(71)27(61)18(87-46)8-77-45-36(70)26(60)17(86-45)7-76-44-35(69)25(59)16(85-44)6-75-43-34(68)24(58)15(84-43)5-74-42-33(67)21(55)12(3-52)81-42/h10-73H,1-9H2/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+,43+,44+,45+,46-,47-,48+,49+/m1/s1

Molecular Properties:
- Polar Surface Area: 642.0 Ų
- LogP: -15.6