2-[10-(3-ethoxy-4-hydroxyphenyl)-2,6,8-trioxo-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]-3-methylbutanoic acid
Chemical Structure Depiction of
2-[10-(3-ethoxy-4-hydroxyphenyl)-2,6,8-trioxo-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]-3-methylbutanoic acid
2-[10-(3-ethoxy-4-hydroxyphenyl)-2,6,8-trioxo-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]-3-methylbutanoic acid
Compound characteristics
| Compound ID: | D008-0012 |
| Compound Name: | 2-[10-(3-ethoxy-4-hydroxyphenyl)-2,6,8-trioxo-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]-3-methylbutanoic acid |
| Molecular Weight: | 544.65 |
| Molecular Formula: | C26 H28 N2 O7 S2 |
| Smiles: | CCOc1cc(ccc1O)C1C2C3CC(C4C3C(N(C(C(C)C)C(O)=O)C4=O)=O)C2SC2=C1SC(N2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.5122 |
| logD: | -1.5116 |
| logSw: | -2.8534 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 104.447 |
| InChI Key: | BZCWVDQCASRDGW-UHFFFAOYSA-N |