[(2S,4aR)-7-tert-butyl-6,10-dihydroxy-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
PubChem CID: 162862840
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,4aR)-7-tert-butyl-6,10-dihydroxy-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C23H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSNHMIMHHQHCQQ-GAJHUEQPSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -5.318 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.509 |
| Compound Name | [(2S,4aR)-7-tert-butyl-6,10-dihydroxy-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.264897028571429 |
| Inchi | InChI=1S/C23H30O5/c1-12(24)28-17-8-9-23(7)14-11-16(25)15(21(2,3)4)10-13(14)18(26)19(27)20(23)22(17,5)6/h10-11,17,25,27H,8-9H2,1-7H3/t17-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C3=CC(=C(C=C3C(=O)C(=C2C1(C)C)O)C(C)(C)C)O)C |
| 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