Molecule ID: 86289423

IUPAC Name: sodium;(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxyoxane-2-carboxylate

Description: The molecule is the sodium salt of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll, a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It contains an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-).

SMILES: C=CCO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)OC)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O1.[Na+]

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

InChI: InChI=1S/C20H32O15.Na/c1-3-4-32-19(17(28)29)5-9(22)14(27)16(34-19)12(25)8-33-20(18(30)31-2)6-10(23)13(26)15(35-20)11(24)7-21;/h3,9-16,21-27H,1,4-8H2,2H3,(H,28,29);/q;+1/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,19-,20-;/m1./s1

Molecular Properties:
- Polar Surface Area: 245.0 Ų
- LogP: nan