[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID: 162907597
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C22H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDKLAHAIAZRXPY-PPGORRQASA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.987 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.278 |
| Compound Name | [(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3736744 |
| Inchi | InChI=1S/C22H34O2/c1-6-20(3)13-10-18-17(14-20)8-9-19-21(4,15-24-16(2)23)11-7-12-22(18,19)5/h6,8,18-19H,1,7,9-15H2,2-5H3/t18-,19+,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC=C3[C@@H]2CC[C@](C3)(C)C=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients