Molecule ID: 123132017

IUPAC Name: (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R)-1-carboxy-2-hydroxyethoxy]-3-hydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[[5-aminopentoxy(hydroxy)phosphoryl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxypropanoic acid

Description: The molecule is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It derives from a D-glyceric acid.

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

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

InChI: InChI=1S/C43H75N5O33P2/c1-16(52)45-26-34(60)30(56)20(10-49)74-40(26)80-36-28(47-18(3)54)42(75-21(11-50)38(62)63)79-25(33(36)59)15-73-83(68,69)72-13-23-31(57)35(61)27(46-17(2)53)41(77-23)81-37-29(48-19(4)55)43(76-22(12-51)39(64)65)78-24(32(37)58)14-71-82(66,67)70-9-7-5-6-8-44/h20-37,40-43,49-51,56-61H,5-15,44H2,1-4H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,40-,41-,42+,43+/m1/s1

Molecular Properties:
- Polar Surface Area: 584.0 Ų
- LogP: -13.9