Molecule ID: 16219726

IUPAC Name: (2S,3S,4S,5R,6S)-6-[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a beta-D-glucosiduronic acid having a 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid, an organobromine compound, a naphthalenecarboxamide and an aromatic ether.

SMILES: COc1ccccc1N=C(O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C24H22BrNO9/c1-33-16-5-3-2-4-15(16)26-22(30)14-9-12-8-13(25)7-6-11(12)10-17(14)34-24-20(29)18(27)19(28)21(35-24)23(31)32/h2-10,18-21,24,27-29H,1H3,(H,26,30)(H,31,32)/t18-,19-,20+,21-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 2.8