Rel-Salviatriene B
PubChem CID: 57333715
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| Compound Synonyms | Rel-Salviatriene B, CHEMBL2011517 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTRREZWKDFADOO-HVTWWXFQSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.22 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.811 |
| Compound Name | Rel-Salviatriene B |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0544519999999995 |
| Inchi | InChI=1S/C20H30/c1-13(2)10-17-12-15(4)18-7-6-16(5)20(18)9-8-14(3)11-19(17)20/h10-12,16-19H,6-9H2,1-5H3/t16-,17-,18-,19-,20-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]13CCC(=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