[(1S,3S,4R,9S,10S,11S,13S)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 15241155
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3S,4R,9S,10S,11S,13S)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTQHZIFIXGXWCM-AQBOUSHGSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.371 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.414 |
| Compound Name | [(1S,3S,4R,9S,10S,11S,13S)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.444162800000001 |
| Inchi | InChI=1S/C22H32O4/c1-12-14-9-15(24)17-21(5)8-6-7-20(3,4)18(21)16(26-13(2)23)11-22(17,10-14)19(12)25/h14-18,24H,1,6-11H2,2-5H3/t14-,15+,16+,17+,18-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]23C[C@@H](C[C@@H]([C@H]2[C@]4([C@H]1C(CCC4)(C)C)C)O)C(=C)C3=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Gesneroides (Plant) Rel Props:Source_db:cmaup_ingredients