Molecule ID: 52937682

IUPAC Name: 3-[3-[(1R,5S,6R,7S,9R,10S,12R)-3,12-dihydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid

Description: The molecule is an aromatic amine and a monohydroxybenzoic acid. It has a role as a metabolite. It derives from a salicylic acid.

SMILES: C[C@@]12O[C@H]3C[C@@H]1C[C@@]1(C=C(O)C(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)O)c4O)[C@H]31)[C@H]2O

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

InChI: InChI=1S/C24H27NO9/c1-22(6-5-15(28)25-16-12(26)4-3-11(17(16)29)20(31)32)18-14-7-10-8-24(18,9-13(27)19(22)30)21(33)23(10,2)34-14/h3-4,9-10,14,18,21,26-27,29,33H,5-8H2,1-2H3,(H,25,28)(H,31,32)/t10-,14+,18+,21+,22+,23-,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 1.2