2-[10-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: | D008-0013 |
| Compound Name: | 2-[10-(3,4-dimethoxyphenyl)-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: | CC(C)C(C(O)=O)N1C(C2C3CC(C2C1=O)C1C3C(C2=C(NC(=O)S2)S1)c1ccc(c(c1)OC)OC)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.4103 |
| logD: | -1.6136 |
| logSw: | -2.9714 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 95.95 |
| InChI Key: | NAMMCIQHOMZPSQ-UHFFFAOYSA-N |