[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 24898038
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| Compound Synonyms | CHEMBL451784 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHAOANQCNDNNRY-VIJIUCOUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.316 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.295 |
| Compound Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.527286800000001 |
| Inchi | InChI=1S/C24H32O6/c1-14-11-12-18(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)13-17-20(26)24(14,23)30-22(17,3)4/h6-10,14,17-20,26H,11-13H2,1-5H3/t14-,17-,18+,19+,20-,23+,24-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients