[(2S,4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
PubChem CID: 21668708
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C22H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHSKKUGTTBRRRA-JAXLGGSGSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -5.56 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.42 |
| Compound Name | [(2S,4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.584269 |
| Inchi | InChI=1S/C22H32O3/c1-13(2)16-11-15-7-8-19-21(4,5)20(25-14(3)23)9-10-22(19,6)17(15)12-18(16)24/h11-13,19-20,24H,7-10H2,1-6H3/t19-,20-,22+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC(=O)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 Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients