[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 11464082
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| Compound Synonyms | CHEMBL4167951 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAQBWQCBGONEEW-VGBBEZPXSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.346 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.348 |
| Compound Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7948426000000004 |
| Inchi | InChI=1S/C22H36O7/c1-11(23)29-16-9-21-10-19(4,26)12(17(21)25)6-7-13(21)20(5,27)14-8-15(24)18(2,3)22(14,16)28/h12-17,24-28H,6-10H2,1-5H3/t12-,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](C4)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