CID 21582484
PubChem CID: 21582484
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITQNNYKKNNEJKM-WPTALCCWSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.357 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.758 |
| Compound Name | CID 21582484 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1039458000000013 |
| Inchi | InChI=1S/C22H28O7/c1-14(23)28-15-10-21(13-27-21)22(7-6-19(29-22)8-9-25-11-19)20-5-3-4-18(2,16(15)20)17(24)26-12-20/h8-9,15-16H,3-7,10-13H2,1-2H3/t15-,16+,18+,19-,20-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2(CO2)[C@]3(CC[C@]4(O3)COC=C4)[C@]56[C@@H]1[C@](CCC5)(C(=O)OC6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients