methyl (1R,4R,9S,10S,13R)-5,5-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-9-carboxylate
PubChem CID: 162927311
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4R,9S,10S,13R)-5,5-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-9-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HMLVYNFQOGMJBN-NHQKPONWSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.783 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.219 |
| Compound Name | methyl (1R,4R,9S,10S,13R)-5,5-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-9-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7162954 |
| Inchi | InChI=1S/C21H30O4/c1-13-14-6-7-16-20(12-14,25-17(13)22)11-8-15-19(2,3)9-5-10-21(15,16)18(23)24-4/h14-16H,1,5-12H2,2-4H3/t14-,15-,16-,20-,21+/m1/s1 |
| Smiles | CC1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C(=O)O4)C(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients