Molecule ID: 20997

IUPAC Name: ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate

Description: The molecule is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as an Aspergillus metabolite, a Penicillium metabolite and a mycotoxin. It is an alpha-amino acid ester, a phenylalanine derivative and a member of isochromanes. It derives from an ochratoxin A.

SMILES: CCOC(=O)[C@H](Cc1ccccc1)N=C(O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2

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

InChI: InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 5.4