19-Nor-4-hydroxyabieta-8,11,13-trien-7-one
PubChem CID: 91884799
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| Compound Synonyms | 57906-31-7, 19-Nor-4-hydroxyabieta-8,11,13-trien-7-one, (1S,4aS,10aR)-1-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one, AKOS032962387, (1S,4AS,10aR)-1-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,4a,10,10a-hexahydrophenanthren-9(1H)-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,10aR)-1-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTQFIYQNKVSVGM-QRVBRYPASA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.573 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.652 |
| Compound Name | 19-Nor-4-hydroxyabieta-8,11,13-trien-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.268601571428571 |
| Inchi | InChI=1S/C19H26O2/c1-12(2)13-6-7-15-14(10-13)16(20)11-17-18(15,3)8-5-9-19(17,4)21/h6-7,10,12,17,21H,5,8-9,11H2,1-4H3/t17-,18-,19+/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2=O)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients