[(7S,9R)-5-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidene-8,9-dihydro-7H-oxepino[2,3-g][1,3]benzothiazol-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163095042
Connections displayed (default: 10).
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| Topological Polar Surface Area | 117.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7S,9R)-5-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidene-8,9-dihydro-7H-oxepino[2,3-g][1,3]benzothiazol-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H25NO5S |
| Prediction Swissadme | 1.0 |
| Inchi Key | AONAZOLOPHLZDH-LLFZRSNRSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.263 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.131 |
| Compound Name | [(7S,9R)-5-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidene-8,9-dihydro-7H-oxepino[2,3-g][1,3]benzothiazol-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 403.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.145 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 403.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.715857142857144 |
| Inchi | InChI=1S/C21H25NO5S/c1-7-10(2)20(24)26-13-8-14(21(5,6)25)27-18-15(11(13)3)19-16(22-9-28-19)12(4)17(18)23/h7,9,13-14,23,25H,3,8H2,1-2,4-6H3/b10-7-/t13-,14+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@H](OC2=C(C(=C3C(=C2C1=C)SC=N3)C)O)C(C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients