[(1S,3S,4R,9S,10S,13R,15R)-15-acetyloxy-5,5,9-trimethyl-14-methylidene-2-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 162651923
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| Compound Synonyms | CHEMBL4751286 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3S,4R,9S,10S,13R,15R)-15-acetyloxy-5,5,9-trimethyl-14-methylidene-2-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHSJPQTZXIYHDF-GPYWOEBUSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.61 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.445 |
| Compound Name | [(1S,3S,4R,9S,10S,13R,15R)-15-acetyloxy-5,5,9-trimethyl-14-methylidene-2-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9381922000000005 |
| Inchi | InChI=1S/C24H34O5/c1-13-16-8-9-17-23(6)11-7-10-22(4,5)19(23)18(28-14(2)25)20(27)24(17,12-16)21(13)29-15(3)26/h16-19,21H,1,7-12H2,2-6H3/t16-,17+,18+,19-,21-,23+,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@@](CCCC2(C)C)([C@@H]3CC[C@@H]4C[C@@]3(C1=O)[C@@H](C4=C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients