methyl (4R,4aR,6aR,11aS,11bR)-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 11587964
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3358072 |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (4R,4aR,6aR,11aS,11bR)-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSMSCOUXKWVCGA-HRPNNTJESA-N |
| Fcsp3 | 0.7 |
| Logs | -5.076 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.63 |
| Compound Name | methyl (4R,4aR,6aR,11aS,11bR)-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.474895466666668 |
| Inchi | InChI=1S/C20H26O4/c1-19-8-4-9-20(2,18(22)23-3)16(19)6-5-12-14(19)11-15-13(17(12)21)7-10-24-15/h7,10,12,14,16H,4-6,8-9,11H2,1-3H3/t12-,14+,16-,19-,20-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CC[C@@H]3[C@@H]2CC4=C(C3=O)C=CO4)(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all