Molecule ID: 56927895

IUPAC Name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-carboxyoxan-2-yl]oxy-4-acetyloxy-6-carboxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid

Description: The molecule is a linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino tetrasaccharide.

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

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

InChI: InChI=1S/C40H54N4O29/c1-9(45)41-17-23(64-14(6)50)27(30(34(56)57)67-37(17)62)69-39-19(43-11(3)47)25(66-16(8)52)29(32(72-39)36(60)61)71-40-20(44-12(4)48)24(65-15(7)51)28(31(73-40)35(58)59)70-38-18(42-10(2)46)22(63-13(5)49)21(53)26(68-38)33(54)55/h17-32,37-40,53,62H,1-8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,37+,38-,39+,40+/m1/s1

Molecular Properties:
- Polar Surface Area: 476.0 Ų
- LogP: -5.7