[(1R,2R,4R,5R,8S,9R,10S,11S,13R)-2,8,13-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 145975599
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| Compound Synonyms | CHEMBL4204925 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,5R,8S,9R,10S,11S,13R)-2,8,13-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFJHCLVCQGXPBA-BCOSZGAKSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.154 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.13 |
| Compound Name | [(1R,2R,4R,5R,8S,9R,10S,11S,13R)-2,8,13-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2628442000000013 |
| Inchi | InChI=1S/C22H32O7/c1-11-18(27)22-9-21(11,28)8-13(29-12(2)24)17(22)20(4)14(7-16(22)26)19(3,10-23)6-5-15(20)25/h13-17,23,25-26,28H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17-,19-,20-,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]4([C@H](CC[C@@]([C@H]4C[C@H]3O)(C)CO)O)C)C(=O)C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients