Molecule ID: 86289675

IUPAC Name: 1,2-difluoroethanol;1-(1,2-difluoroethyl)pyrrolidin-2-one;N'-[[1-(1,2-difluoroethyl)triazol-4-yl]methyl]-N-[8-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxyoctyl]pentanediamide

Description: The molecule is a copolymer of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-Darabinofuranosyl-(1->5)-alpha-D-arabinofuranoside and copovidone and comprised of N-(2-{[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl]oxy}octyl)-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide, vinyl alcohol and N-vinyl-2-pyrrolidone units. It contains a N-octyl-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide-functionalised copovidone group. It derives from a copovidone macromolecule and a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.

SMILES: O=C1CCCN1C(F)CF.OC(F)CF.OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OCCCCCCCCN=C(O)CCCC(O)=NCc5cn(C(F)CF)nn5)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C48H79F2N5O27.C6H9F2NO.C2H4F2O/c49-12-28(50)55-14-21(53-54-55)13-52-30(61)9-7-8-29(60)51-10-5-3-1-2-4-6-11-71-43-36(67)33(64)26(78-43)19-72-44-39(70)40(80-48-42(35(66)25(18-59)77-48)82-46-38(69)32(63)23(16-57)75-46)27(79-44)20-73-47-41(34(65)24(17-58)76-47)81-45-37(68)31(62)22(15-56)74-45;7-4-5(8)9-3-1-2-6(9)10;3-1-2(4)5/h14,22-28,31-48,56-59,62-70H,1-13,15-20H2,(H,51,60)(H,52,61);5H,1-4H2;2,5H,1H2/t22-,23-,24-,25-,26-,27-,28?,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-;;/m1../s1

Molecular Properties:
- Polar Surface Area: 503.0 Ų
- LogP: nan