Crotonkinin H
PubChem CID: 71578806
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | crotonkinin H, ((1S,4S,5S,9R,10R,11S,13S)-11,14-dihydroxy-5,9,14-trimethyl-5-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate, [(1S,4S,5S,9R,10R,11S,13S)-11,14-dihydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate, CHEMBL2337584 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5S,9R,10R,11S,13S)-11,14-dihydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSXQLEITCURIQP-DKNJKJPPSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.524 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.264 |
| Compound Name | Crotonkinin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3905612000000005 |
| Inchi | InChI=1S/C22H36O4/c1-14(23)26-13-19(2)7-5-8-20(3)17(19)6-9-22-11-15(21(4,25)12-22)10-16(24)18(20)22/h15-18,24-25H,5-13H2,1-4H3/t15-,16+,17-,18+,19-,20-,21?,22+/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(C4)(C)O)O)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