[(1S,4aR,7S,10aR,11bR)-1-hydroxy-4,4,8,11b-tetramethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl] acetate
PubChem CID: 101888775
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3342238 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4aR,7S,10aR,11bR)-1-hydroxy-4,4,8,11b-tetramethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBTVYZCTLIRYJJ-MENUELCOSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.37 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.954 |
| Compound Name | [(1S,4aR,7S,10aR,11bR)-1-hydroxy-4,4,8,11b-tetramethyl-9-oxo-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.510257400000001 |
| Inchi | InChI=1S/C22H30O5/c1-11-18-15(27-20(11)25)10-14-13(19(18)26-12(2)23)6-7-16-21(3,4)9-8-17(24)22(14,16)5/h15-17,19,24H,6-10H2,1-5H3/t15-,16-,17+,19+,22+/m1/s1 |
| Smiles | CC1=C2[C@@H](CC3=C([C@@H]2OC(=O)C)CC[C@H]4[C@]3([C@H](CCC4(C)C)O)C)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients