[(1S,3R,4R,6R,8S,10R,11S,12S,14S,15R,16R)-4,10,16-trihydroxy-5,5,10,14-tetramethyl-7,13-dioxahexacyclo[12.2.1.112,15.01,11.04,9.06,8]octadecan-3-yl] acetate
PubChem CID: 145974819
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| Compound Synonyms | CHEMBL4176804 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,8S,10R,11S,12S,14S,15R,16R)-4,10,16-trihydroxy-5,5,10,14-tetramethyl-7,13-dioxahexacyclo[12.2.1.112,15.01,11.04,9.06,8]octadecan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGWKEWSNFBVRKR-KWZKQVHGSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -4.064 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.189 |
| Compound Name | [(1S,3R,4R,6R,8S,10R,11S,12S,14S,15R,16R)-4,10,16-trihydroxy-5,5,10,14-tetramethyl-7,13-dioxahexacyclo[12.2.1.112,15.01,11.04,9.06,8]octadecan-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4170442000000008 |
| Inchi | InChI=1S/C22H32O7/c1-9(23)27-12-7-21-8-19(4)10(16(21)24)6-11(29-19)14(21)20(5,25)15-13-17(28-13)18(2,3)22(12,15)26/h10-17,24-26H,6-8H2,1-5H3/t10-,11+,12-,13+,14+,15?,16-,17+,19+,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@]4([C@@H]([C@H]2O)C[C@@H]([C@H]3[C@@](C5[C@]1(C([C@@H]6[C@H]5O6)(C)C)O)(C)O)O4)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients