1-[(2S,4aR,8S,8aS)-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone
PubChem CID: 5316823
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(2S,4aR,8S,8aS)-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZMHSOXTTHVKPU-UELVWTOYSA-N |
| Fcsp3 | 0.85 |
| Logs | -1.308 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.615 |
| Compound Name | 1-[(2S,4aR,8S,8aS)-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7646326 |
| Inchi | InChI=1S/C20H32O3/c1-18(17(23)12-21)10-7-15-14(11-18)5-6-16-19(2,13-22)8-4-9-20(15,16)3/h11,15-16,21-22H,4-10,12-13H2,1-3H3/t15-,16-,18+,19-,20?/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3C2(CCC[C@]3(C)CO)C)C(=O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Hainanense (Plant) Rel Props:Source_db:cmaup_ingredients