(4aS,10aS)-5,6-dihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 132564323
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4162844 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aS)-5,6-dihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRMXWQLIZYRIHE-YNSNGZELSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.835 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.324 |
| Compound Name | (4aS,10aS)-5,6-dihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5686279999999995 |
| Inchi | InChI=1S/C20H28O4/c1-11(21)8-12-9-13-14(22)10-15-19(2,3)6-5-7-20(15,4)16(13)18(24)17(12)23/h9,11,15,21,23-24H,5-8,10H2,1-4H3/t11?,15-,20-/m0/s1 |
| Smiles | CC(CC1=CC2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients