Molecule ID: 118796899

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

Description: The molecule is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(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 carbohydrate acid derivative, an amino tetrasaccharide and a C-nitro compound.

SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[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]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NS(=O)(=O)O

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

InChI: InChI=1S/C30H43N3O29S2/c34-5-9-13(36)14(37)11(31-63(49,50)51)27(56-9)59-22-17(40)19(42)30(62-24(22)26(45)46)58-20-10(6-35)57-28(12(15(20)38)32-64(52,53)54)60-21-16(39)18(41)29(61-23(21)25(43)44)55-8-3-1-7(2-4-8)33(47)48/h1-4,9-24,27-32,34-42H,5-6H2,(H,43,44)(H,45,46)(H,49,50,51)(H,52,53,54)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 526.0 Ų
- LogP: -7.8