[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 145958655
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| Compound Synonyms | CHEMBL4161041 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-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 | C23H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCIOTEDCVACDJA-KDLVQDJOSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.351 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.364 |
| Compound Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-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 | 442.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.644103800000001 |
| Inchi | InChI=1S/C23H38O8/c1-11(24)31-14-9-22-10-20(4,27)12(17(22)25)7-8-13(22)21(5,28)16-15(30-6)18(26)19(2,3)23(14,16)29/h12-18,25-29H,7-10H2,1-6H3/t12-,13+,14-,15-,16+,17-,18+,20-,21-,22+,23-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)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