Molecule ID: 122198228

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-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2R,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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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-glucodiaose 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](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[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]7O)[C@H]6O)[C@H]5O)[C@H]4O)[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][=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][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][O]

InChI: InChI=1S/C66H112O56/c67-1-12-23(77)34(88)36(90)58(105-12)115-48-26(80)15(4-70)104-57(39(48)93)102-11-22-33(87)55(122-65-44(98)53(31(85)20(9-75)112-65)120-63-42(96)51(29(83)18(7-73)110-63)118-61-40(94)49(27(81)16(5-71)108-61)116-59-37(91)35(89)24(78)13(2-68)106-59)46(100)66(113-22)121-54-32(86)21(10-76)111-64(45(54)99)119-52-30(84)19(8-74)109-62(43(52)97)117-50-28(82)17(6-72)107-60(41(50)95)114-47-25(79)14(3-69)103-56(101)38(47)92/h12-101H,1-11H2/t12-,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+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+/m1/s1

Molecular Properties:
- Polar Surface Area: 902.0 Ų
- LogP: -19.1