(4bS)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-1,4-dione
PubChem CID: 13820545
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL16006789, (4bS)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLSQHYBGHVPMAE-JDOQCHFPSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.046 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.74 |
| Compound Name | (4bS)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.382034999999999 |
| Inchi | InChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,21H,6,9-10H2,1-5H3/t13?,20-/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3C=C2)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients