Molecule ID: 122198229

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

Description: The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.

SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](OC[C@H]5O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O[C@@H]9[C@@H](O)[C@H](O)O[C@H](CO)[C@H]9O)O[C@H](CO)[C@H]8O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C78H132O66/c79-1-14-27(91)40(104)42(106)68(123-14)135-57-31(95)18(5-83)127-72(46(57)110)139-60-34(98)21(8-86)126-71(49(60)113)137-56-30(94)17(4-82)122-67(45(56)109)120-13-26-39(103)65(144-77-52(116)63(37(101)24(11-89)132-77)142-75-50(114)61(35(99)22(9-87)130-75)140-73-47(111)58(32(96)19(6-84)128-73)136-69-43(107)41(105)28(92)15(2-80)124-69)54(118)78(133-26)143-64-38(102)25(12-90)131-76(53(64)117)141-62-36(100)23(10-88)129-74(51(62)115)138-59-33(97)20(7-85)125-70(48(59)112)134-55-29(93)16(3-81)121-66(119)44(55)108/h14-119H,1-13H2/t14-,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-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1

Molecular Properties:
- Polar Surface Area: 1060.0 Ų
- LogP: -22.3