[(1R,2R,4S,5S,9R,10S,12S,13R,16R)-2,12-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 90670208
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| Compound Synonyms | CHEMBL3233964 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4S,5S,9R,10S,12S,13R,16R)-2,12-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXYHKZWKVKKTTI-UNZHOANCSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.191 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.048 |
| Compound Name | [(1R,2R,4S,5S,9R,10S,12S,13R,16R)-2,12-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.077150400000001 |
| Inchi | InChI=1S/C22H32O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(11)27)19(17)28-12(2)24/h13-17,19,23,25-26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@H](C[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC[C@]4(C)CO)C)O)C(=O)C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients