Molecule ID: 71297455

IUPAC Name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively.

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[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](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@@H]1O

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

InChI: InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/t19-,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-/m1/s1

Molecular Properties:
- Polar Surface Area: 709.0 Ų
- LogP: -16.0