(1R,4R,9R,10S,11S,13S,14R)-11-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 101831561
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| Compound Synonyms | CHEMBL3426504 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,9R,10S,11S,13S,14R)-11-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHBJTDOFSZKDPA-KGNKMYHKSA-N |
| Fcsp3 | 0.95 |
| Logs | -4.718 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.361 |
| Compound Name | (1R,4R,9R,10S,11S,13S,14R)-11-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6635387999999995 |
| Inchi | InChI=1S/C20H32O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h12-16,21H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4(CCCC([C@H]4CC[C@]3(C2)C1=O)(C)C)C)O |
| 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