Crotonkinin J
PubChem CID: 71578891
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| Compound Synonyms | crotonkinin J, ((1S,4S,5S,9R,10R,11S,13S)-11-acetyloxy-5,9-dimethyl-14-oxo-5-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate, [(1S,4S,5S,9R,10R,11S,13S)-11-acetyloxy-5,9-dimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate, CHEMBL2337585 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5S,9R,10R,11S,13S)-11-acetyloxy-5,9-dimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZLRHETLONDHLRQ-LGHONZQWSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.184 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.18 |
| Compound Name | Crotonkinin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.482724000000001 |
| Inchi | InChI=1S/C23H34O5/c1-14(24)27-13-21(3)7-5-8-22(4)19(21)6-9-23-11-16(17(26)12-23)10-18(20(22)23)28-15(2)25/h16,18-20H,5-13H2,1-4H3/t16-,18+,19-,20+,21-,22-,23+/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=O)C4)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients