Crotonkinin G
PubChem CID: 71578805
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | crotonkinin G, ((1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate, [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate, CHEMBL2337583 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-14-(methoxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDGOVQAHSVMHTH-GMLUZKLCSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -4.108 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.621 |
| Compound Name | Crotonkinin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.041623200000002 |
| Inchi | InChI=1S/C23H36O5/c1-14(24)28-13-21(2)8-5-9-22(3)17-7-6-15-11-23(17,19(25)10-18(21)22)20(26)16(15)12-27-4/h15-19,25H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,21-,22+,23-/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)C(C4=O)COC)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