Molecule ID: 91846235

IUPAC Name: [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4-[(2R)-2-hydroxypropanoyl]oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2R)-2-hydroxypropanoate

Description: The molecule is an amino tetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is an amino tetrasaccharide and a member of acetamides.

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

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

InChI: InChI=1S/C38H62N4O25/c1-11(47)33(56)63-31-23(41-15(5)51)37(60-17(7-43)25(31)53)66-29-19(9-45)61-36(22(27(29)55)40-14(4)50)67-30-20(10-46)62-38(24(42-16(6)52)32(30)64-34(57)12(2)48)65-28-18(8-44)59-35(58)21(26(28)54)39-13(3)49/h11-12,17-32,35-38,43-48,53-55,58H,7-10H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)/t11-,12-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,35?,36+,37+,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 436.0 Ų
- LogP: -8.4