Molecule ID: 118796898

IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a C-nitro compound, an amino tetrasaccharide and a carbohydrate acid derivative.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2O)[C@@H]1O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][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][Ring2][Branch1][=Branch2][O]

InChI: InChI=1S/C34H47N3O25/c1-9(40)35-15-18(43)17(42)13(7-38)56-31(15)59-26-21(46)23(48)34(62-28(26)30(51)52)58-24-14(8-39)57-32(16(19(24)44)36-10(2)41)60-25-20(45)22(47)33(61-27(25)29(49)50)55-12-5-3-11(4-6-12)37(53)54/h3-6,13-28,31-34,38-39,42-48H,7-8H2,1-2H3,(H,35,40)(H,36,41)(H,49,50)(H,51,52)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,31-,32-,33-,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 435.0 Ų
- LogP: -6.4