(3S,4aS,10aR)-3-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 163082289
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4aS,10aR)-3-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJDMPFGJASWYCV-WSXQUGQNSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.351 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.867 |
| Compound Name | (3S,4aS,10aR)-3-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.83157767826087 |
| Inchi | InChI=1S/C20H28O3/c1-18(2)10-13(21)11-20(5)15-7-6-12(19(3,4)23)8-14(15)16(22)9-17(18)20/h6-8,13,17,21,23H,9-11H2,1-5H3/t13-,17+,20+/m0/s1 |
| Smiles | C[C@]12C[C@H](CC([C@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients