[(2S,4aR)-6,10-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
PubChem CID: 102194915
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,4aR)-6,10-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJOJYRHFFPKFTK-KSFYIVLOSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.351 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.413 |
| Compound Name | [(2S,4aR)-6,10-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.382523428571429 |
| Inchi | InChI=1S/C22H28O6/c1-11(23)28-16-7-8-22(6)13-10-15(24)14(21(4,5)27)9-12(13)17(25)18(26)19(22)20(16,2)3/h9-10,16,24,26-27H,7-8H2,1-6H3/t16-,22+/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)O)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