2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol
PubChem CID: 46909882
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQHBZJPFGJKKJI-DFQSSKMNSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.037 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.926 |
| Compound Name | 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.305158581818182 |
| Inchi | InChI=1S/C20H28O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h6-9,12,17,21-22H,5,10-11,13H2,1-4H3/t17-,19+,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@]2([C@H]1C=CC3=C2C=CC(=C3)C(C)(C)O)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients