[(1R,2S,4R,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate
PubChem CID: 163090956
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 | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4R,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFNWUWHDGCNABD-JASYKLOUSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -1.783 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.86 |
| Compound Name | [(1R,2S,4R,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] 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 | -4.6505682 |
| Inchi | InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h11,16-19,23H,5-10,12-13H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1 |
| Smiles | CC1=C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCC[C@]([C@@H]4C[C@@H]3OC(=O)C)(C)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients