(4bS,8R,8aR)-8-(dimethoxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
PubChem CID: 11359963
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8R,8aR)-8-(dimethoxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIJJLLDYGXOWRN-CEMLEFRQSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.907 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.106 |
| Compound Name | (4bS,8R,8aR)-8-(dimethoxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5937682 |
| Inchi | InChI=1S/C22H34O3/c1-14(2)16-12-15-8-9-19-21(3,17(15)13-18(16)23)10-7-11-22(19,4)20(24-5)25-6/h12-14,19-20,23H,7-11H2,1-6H3/t19-,21-,22-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(OC)OC)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients