methyl (3aS,4Z,7S,8R,11aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-11-methylidene-1,3a,6,8,9,10-hexahydrocyclodeca[c]pyrazole-11a-carboxylate
PubChem CID: 162932916
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (3aS,4Z,7S,8R,11aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-11-methylidene-1,3a,6,8,9,10-hexahydrocyclodeca[c]pyrazole-11a-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H30N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYFFDWMRQAXSTR-IPICDUNHSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.857 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.912 |
| Compound Name | methyl (3aS,4Z,7S,8R,11aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-11-methylidene-1,3a,6,8,9,10-hexahydrocyclodeca[c]pyrazole-11a-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.226 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.930293637037037 |
| Inchi | InChI=1S/C22H30N2O3/c1-16-7-8-17(2)22(20(25)26-4)19(14-23-24-22)6-5-11-21(16,3)12-9-18-10-13-27-15-18/h5-6,10,13-16,19,24H,2,7-9,11-12H2,1,3-4H3/b6-5-/t16-,19-,21-,22-/m1/s1 |
| Smiles | C[C@@H]1CCC(=C)[C@@]2([C@H](/C=C\C[C@]1(C)CCC3=COC=C3)C=NN2)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiogyria Dunnii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients