[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 24898242
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL454600 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGZSQQPPVDUMHW-VCBFDHLISA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.635 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.411 |
| Compound Name | [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.723942507692309 |
| Inchi | InChI=1S/C31H36O8/c1-19(33)36-24-16-15-22(18-32)31-26(38-28(35)21-13-9-6-10-14-21)23(29(2,3)39-31)17-25(30(24,31)4)37-27(34)20-11-7-5-8-12-20/h5-14,22-26,32H,15-18H2,1-4H3/t22-,23+,24-,25-,26+,30-,31+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@H]([C@]23[C@@]1([C@H](C[C@H]([C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)CO |
| 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