(2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID: 53496761
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLAWCHHGVYSNLQ-BBTUJRGHSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.98 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.177 |
| Compound Name | (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.792750478260871 |
| Inchi | InChI=1S/C21H32O2/c1-19(2)17-10-7-14-13-15(20(3,4)23-6)8-9-16(14)21(17,5)12-11-18(19)22/h8-9,13,17-18,22H,7,10-12H2,1-6H3/t17-,18-,21+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients