Molecule ID: 91852300

IUPAC Name: (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

Description: The molecule is an aminotetrasaccharide consisting of two units of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid joined together by a (1->3') glycosidic linkage. It is an oligosaccharide sulfate, an amino tetrasaccharide and a member of acetamides.

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

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

InChI: InChI=1S/C28H44N2O29S2/c1-5(33)29-9-11(35)16(58-60(45,46)47)7(3-31)51-26(9)55-20-13(37)15(39)28(57-22(20)24(42)43)54-18-10(30-6(2)34)27(52-8(4-32)17(18)59-61(48,49)50)56-19-12(36)14(38)25(44)53-21(19)23(40)41/h7-22,25-28,31-32,35-39,44H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19+,20+,21+,22+,25-,26+,27+,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 503.0 Ų
- LogP: -9.9