18-Norabieta-8,11,13-triene-4,15-diol
PubChem CID: 11709045
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| Compound Synonyms | 18-Norabieta-8,11,13-triene-4,15-diol, 203455-81-6, 18-Nor-abieta-8,11,13-triene-4,15-diol, (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol, HY-N1609, AKOS032961969, FS-9534, CS-0017270, 2-Phenanthrenemethanol,4b,5,6,7,8,8a,9,10-octahydro-8-hydroxy-alpha,alpha,4b,8tetramethyl-,[4bS-(4b,8beta,8abeta)]- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYEXXEJYGVAGEE-BHIYHBOVSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.378 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.836 |
| Compound Name | 18-Norabieta-8,11,13-triene-4,15-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.959800771428571 |
| Inchi | InChI=1S/C19H28O2/c1-17(2,20)14-7-8-15-13(12-14)6-9-16-18(15,3)10-5-11-19(16,4)21/h7-8,12,16,20-21H,5-6,9-11H2,1-4H3/t16-,18-,19-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)O |
| 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 Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients