Molecule ID: 129011039

IUPAC Name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

Description: The molecule is a beta-D-galactoside that is the 4-[2-(4-sulfanylbutanamido)ethyl]phenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-).

SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](Oc3ccc(CCN=C(O)CCCS)cc3)[C@@H]2O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O

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

InChI: InChI=1S/C24H35NO16S2/c26-10-13-15(28)19(39-24-18(31)20(41-43(34,35)36)16(29)21(40-24)22(32)33)17(30)23(38-13)37-12-5-3-11(4-6-12)7-8-25-14(27)2-1-9-42/h3-6,13,15-21,23-24,26,28-31,42H,1-2,7-10H2,(H,25,27)(H,32,33)(H,34,35,36)/t13-,15+,16+,17-,18-,19+,20+,21+,23-,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 277.0 Ų
- LogP: -1.8