Molecule ID: 91858048

IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside.

SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](OC[C@H]5O[C@@H](OC[C@H]6OC(O)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[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][=C][O][C][C@H1][O][C@@H1][Branch2][Branch2][=Branch2][O][C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][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][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][S][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][O][O]

InChI: InChI=1S/C42H72O36/c43-1-8-15(46)22(53)27(58)37(71-8)66-4-11-17(48)24(55)28(59)38(74-11)67-6-13-19(50)26(57)31(62)42(76-13)78-35-20(51)10(3-45)72-40(33(35)64)69-5-12-18(49)25(56)29(60)39(75-12)68-7-14-21(52)34(32(63)36(65)70-14)77-41-30(61)23(54)16(47)9(2-44)73-41/h8-65H,1-7H2/t8-,9-,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+,35+,36?,37-,38-,39-,40-,41+,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 585.0 Ų
- LogP: -14.4