Crotonkinin A
PubChem CID: 24763478
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| Compound Synonyms | CROTONKININ A, (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one, (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-2-one, CHEMBL399742, 1006383-54-5 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKUNRSJLNKRKMY-QAINLGQKSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.405 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.999 |
| Compound Name | Crotonkinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.172239599999999 |
| Inchi | InChI=1S/C20H30O2/c1-12-11-20-14(7-6-13(12)17(20)22)19(4)9-5-8-18(2,3)15(19)10-16(20)21/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17+,19-,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC(=O)[C@@]34[C@@H]2CC[C@@H]([C@@H]3O)C(=C)C4)(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