(4bS,8R,8aR,9R)-8-(hydroxymethyl)-4b,8-dimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,9-diol
PubChem CID: 162650866
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| Compound Synonyms | CHEMBL4749619 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4bS,8R,8aR,9R)-8-(hydroxymethyl)-4b,8-dimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGRNQBCIHDDIMK-FUMNGEBKSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.673 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.298 |
| Compound Name | (4bS,8R,8aR,9R)-8-(hydroxymethyl)-4b,8-dimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.48997687826087 |
| Inchi | InChI=1S/C20H30O3/c1-12(2)14-10-15-13(8-16(14)22)9-17(23)18-19(3,11-21)6-5-7-20(15,18)4/h8,10,12,17-18,21-23H,5-7,9,11H2,1-4H3/t17-,18+,19+,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C[C@H]([C@H]3[C@](CCC[C@@]3(C2=C1)C)(C)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients