[(2S)-2-[(4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl] acetate
PubChem CID: 162922836
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S)-2-[(4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARKOXDSPJUWTIG-ZTHZXAOBSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.473 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.803 |
| Compound Name | [(2S)-2-[(4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.100432830769231 |
| Inchi | InChI=1S/C22H30O4/c1-13(12-26-14(2)23)15-9-16-17(10-18(15)24)22(5)8-6-7-21(3,4)20(22)11-19(16)25/h9-10,13,20,24H,6-8,11-12H2,1-5H3/t13-,20+,22-/m1/s1 |
| Smiles | C[C@H](COC(=O)C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)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