Molecule ID: 11620190

IUPAC Name: (2S,3S)-2,3-dihydroxy-3-[(3S,5S)-2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]propanamide

Description: The molecule is a member of the class of isocoumarins isolated from the marine fungus Alternaria tenuis and has been shown to exhibit cytotoxic activities. It has a role as an antineoplastic agent, a marine metabolite and a fungal metabolite. It is a member of isocoumarins, a secondary alcohol, a tertiary alcohol and a monocarboxylic acid amide.

SMILES: CC(C)C[C@H](N=C(O)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)OC(C)(O)[C@H](C)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1

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

InChI: InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)21(30)20(29)15-10-18(28)35-24(4,33)12(3)25-15/h5-7,11-12,14-15,17,20-21,25,27,29-30,33H,8-10H2,1-4H3,(H,26,31)/t12-,14-,15-,17-,20-,21-,24?/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: 1.2