[(1R,2R,4R,8S,9R,10R,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 118737258
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| Compound Synonyms | CHEMBL3426516 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4R,8S,9R,10R,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKHDLDUUJNERQH-RXDRQJMTSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.449 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.788 |
| Compound Name | [(1R,2R,4R,8S,9R,10R,13R)-8-hydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.640968200000001 |
| Inchi | InChI=1S/C22H34O3/c1-13-11-22-12-15(13)6-7-16(22)21(5)17(10-19(22)25-14(2)23)20(3,4)9-8-18(21)24/h15-19,24H,1,6-12H2,2-5H3/t15-,16+,17-,18+,19-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2[C@]([C@H]3[C@]14C[C@@H](CC3)C(=C)C4)([C@H](CCC2(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients