[(1R,2R,4R,9R,10S,13R,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 10618528
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| Compound Synonyms | CHEMBL2337570 |
|---|---|
| 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 | [(1R,2R,4R,9R,10S,13R,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSFOHQVKKXRNJH-NBTROFBBSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.959 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.109 |
| Compound Name | [(1R,2R,4R,9R,10S,13R,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-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 | -4.557562800000001 |
| Inchi | InChI=1S/C22H32O4/c1-12-14-7-8-15-21(5)10-6-9-20(3,4)16(21)11-17(24)22(15,18(12)25)19(14)26-13(2)23/h14-17,19,24H,1,6-11H2,2-5H3/t14-,15+,16-,17-,19-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCCC4(C)C)C)O)C(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients