(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID: 25203731
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C20H27O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFWKVWVWBFBAOV-IPNZSQQUSA-M |
| Fcsp3 | 0.65 |
| Logs | -4.785 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.866 |
| Compound Name | (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 299.201 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 299.201 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.157408981818182 |
| Inchi | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17?,19-,20-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)C(=O)[O-])C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Derris Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients