Rel-Salviatriene A
PubChem CID: 57333716
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| Compound Synonyms | Rel-Salviatriene A, CHEMBL2011516 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFTGEVGFJUPPJS-YHBMAJSFSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.43 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.941 |
| Compound Name | Rel-Salviatriene A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 270.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.959952 |
| Inchi | InChI=1S/C20H30/c1-12(2)10-16-11-15(5)18-8-6-13(3)17-9-7-14(4)19(16)20(17)18/h7,10-11,13,16-20H,6,8-9H2,1-5H3/t13-,16-,17-,18+,19-,20-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]3[C@H]1CC=C([C@H]3[C@H](C=C2C)C=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Source_db:cmaup_ingredients