[(1S,2R,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
PubChem CID: 56670427
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| Compound Synonyms | CHEMBL1796002 |
|---|---|
| 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,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKDYZNYTHOUXAF-QPPAZNIQSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.343 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.811 |
| Compound Name | [(1S,2R,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.241 |
| Formal Charge | 0.0 |
| 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 | -5.947442507692307 |
| Inchi | InChI=1S/C31H36O8/c1-18-16-17-22(36-19(2)32)30(5)26(38-28(35)21-14-10-7-11-15-21)24(33)23-25(31(18,30)39-29(23,3)4)37-27(34)20-12-8-6-9-13-20/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)O)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients