[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-5,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 24898036
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| Compound Synonyms | CHEMBL453839 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-5,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAQIWFFEZIMVBD-SZZKGLNZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.749 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.467 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-5,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.004306406451614 |
| Inchi | InChI=1S/C24H32O7/c1-13-11-12-16(26)23(5)20(30-21(28)15-9-7-6-8-10-15)18(27)17-19(29-14(2)25)24(13,23)31-22(17,3)4/h6-10,13,16-20,26-27H,11-12H2,1-5H3/t13-,16+,17-,18-,19-,20-,23+,24-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)O)C(O3)(C)C)OC(=O)C)C)O |
| 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