[(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 155556392
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| Compound Synonyms | CHEMBL4552653 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYJABUVJNBZRFF-HTQMUYGQSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.374 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.18 |
| Compound Name | [(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.483663600000001 |
| Inchi | InChI=1S/C22H30O4/c1-13-11-22-8-5-16-20(3,17(22)9-15(13)10-19(22)25)7-6-18(24)21(16,4)12-26-14(2)23/h15-17H,1,5-12H2,2-4H3/t15-,16+,17+,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@]1([C@H]2CC[C@]34CC(=C)[C@H](C[C@H]3[C@@]2(CCC1=O)C)CC4=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients