Molecule ID: 54691349

IUPAC Name: 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

Description: The molecule is a hydroxycoumarin that is novobiocin lacking the 3-O-carbamoyl and 4-O-methyl groups from the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hexoside, a hydroxycoumarin and a monosaccharide derivative. It is a conjugate acid of a desmethyldescarbamoylnovobiocin(1-).

SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O

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

InChI: InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: 2.8