[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 162968854
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKPODPHHYPOPHY-DNUTWTKLSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -5.264 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.982 |
| Compound Name | [(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.792168200000001 |
| Inchi | InChI=1S/C22H34O3/c1-13-15-11-16(24)18-21(5)9-6-8-20(3,4)17(21)7-10-22(18,12-15)19(13)25-14(2)23/h15-19,24H,1,6-12H2,2-5H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@H]([C@@H]3[C@]1(C2)CC[C@@H]4[C@]3(CCCC4(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Chamaesyce (Plant) Rel Props:Source_db:cmaup_ingredients