[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
PubChem CID: 122187052
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3608656 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPHKPPRJMGREOG-DVLONLDQSA-N |
| Fcsp3 | 0.5161290322580645 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-7-benzoyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 536.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.947442507692309 |
| Inchi | InChI=1S/C31H36O8/c1-18-16-17-22(33)30(5)26(38-28(35)21-14-10-7-11-15-21)24(37-27(34)20-12-8-6-9-13-20)23-25(36-19(2)32)31(18,30)39-29(23,3)4/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24-,25-,26-,30+,31-/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)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients