Xeniafaraunol A
PubChem CID: 10402563
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| Compound Synonyms | Xeniafaraunol A, HY-149999, CS-0835355 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGIBCPUMAZHVMA-WZSRSYCDSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.078 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.198 |
| Compound Name | Xeniafaraunol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.832440399999999 |
| Inchi | InChI=1S/C20H28O2/c1-13(2)10-16-11-17(12-21)18-9-8-14(3)6-5-7-15(4)19(18)20(16)22/h6,10-12,16,18-20,22H,4-5,7-9H2,1-3H3/b14-6+/t16-,18-,19+,20+/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@H]2[C@H](CC1)C(=C[C@H]([C@@H]2O)C=C(C)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients