CID 90670464
PubChem CID: 90670464
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3234601 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUFKRKJXYWRSRT-CIVNXFMQSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -4.159 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.695 |
| Compound Name | CID 90670464 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.069048800000002 |
| Inchi | InChI=1S/C22H36O6/c1-13-16(25)17(27-14(2)23)18-19(3,4)7-6-8-20(18,5)22(13)10-9-21(28-22)11-15(24)26-12-21/h13,15-18,24-25H,6-12H2,1-5H3/t13-,15+,16-,17-,18+,20+,21-,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients