Crotonkinin E
PubChem CID: 71578803
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | crotonkinin E, ((1R,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate, [(1R,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate, CHEMBL2337581 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZJWRWWJZFZJNC-UEMXEBGWSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.008 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.852 |
| Compound Name | Crotonkinin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.714692200000002 |
| Inchi | InChI=1S/C24H34O5/c1-14-17-11-18(29-16(3)26)20-23(5)9-6-8-22(4,13-28-15(2)25)19(23)7-10-24(20,12-17)21(14)27/h17-20H,1,6-13H2,2-5H3/t17-,18+,19-,20+,22-,23-,24-/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(=C)C4=O)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