(4bS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
PubChem CID: 5316953
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| Compound Synonyms | Abieta-8,12-dien-11,14-dione, CHEBI:229041, (4bS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4bS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGLVTTCGMPKDDR-FZCLLLDFSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.614 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.539 |
| Compound Name | (4bS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.912740400000001 |
| Inchi | InChI=1S/C20H28O2/c1-12(2)14-11-15(21)17-13(18(14)22)7-8-16-19(3,4)9-6-10-20(16,17)5/h11-12,16H,6-10H2,1-5H3/t16?,20-/m0/s1 |
| Smiles | CC(C)C1=CC(=O)C2=C(C1=O)CCC3[C@@]2(CCCC3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Cilicica (Plant) Rel Props:Source_db:cmaup_ingredients