[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 145949321
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4173762 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C25H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEMCZLXXODLLAX-UGWVPNMGSA-N |
| Fcsp3 | 0.92 |
| Logs | -3.517 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.677 |
| Compound Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7475332000000017 |
| Inchi | InChI=1S/C25H40O9/c1-12(26)33-16-10-24-11-22(5,29)14(20(24)34-13(2)27)8-9-15(24)23(6,30)18-17(32-7)19(28)21(3,4)25(16,18)31/h14-20,28-31H,8-11H2,1-7H3/t14-,15+,16-,17-,18+,19+,20-,22-,23-,24+,25-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4OC)O)(C)C)O)(C)O)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients