[(1R,2R,4R,8S,9R,10S,11S,13R)-2,8,13-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 145964988
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| Compound Synonyms | CHEMBL4210222 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4R,8S,9R,10S,11S,13R)-2,8,13-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFCBUEXSRDZQNL-IBPMPZPCSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.621 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.489 |
| Compound Name | [(1R,2R,4R,8S,9R,10S,11S,13R)-2,8,13-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.998250400000001 |
| Inchi | InChI=1S/C22H32O6/c1-11-18(26)22-10-21(11,27)9-13(28-12(2)23)17(22)20(5)14(8-16(22)25)19(3,4)7-6-15(20)24/h13-17,24-25,27H,1,6-10H2,2-5H3/t13-,14+,15-,16+,17-,20-,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]4([C@H](CCC([C@H]4C[C@H]3O)(C)C)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