[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 11201193
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| Compound Synonyms | CHEMBL4171342 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNEMCNXMJWNLDK-UUEDXLEJSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.142 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.193 |
| Compound Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2829364 |
| Inchi | InChI=1S/C22H36O8/c1-10(23)30-13-8-21-9-19(4,27)11(16(21)25)6-7-12(21)20(5,28)15-14(24)17(26)18(2,3)22(13,15)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14-,15+,16-,17+,19-,20-,21+,22-/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]4O)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 Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients