[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 44561176
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| Compound Synonyms | CHEMBL452540 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C31H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVFCIYBLYDYRES-CRBFZXEMSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.835 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.156 |
| Compound Name | [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.465340610526318 |
| Inchi | InChI=1S/C31H36O7/c1-19-16-17-24(36-27(33)21-12-8-6-9-13-21)30(5)25(35-20(2)32)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26-,30+,31-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients