[(1S,2R,5S,6S,7S,8R,9S,12R)-7,8-dibenzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 24897817
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| Compound Synonyms | CHEMBL454701 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9S,12R)-7,8-dibenzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C36H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHFMUMZZRMCJGI-XEHTXRBJSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.938 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.273 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9S,12R)-7,8-dibenzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.387117672727274 |
| Inchi | InChI=1S/C36H38O8/c1-22-20-21-26(41-31(38)23-14-8-5-9-15-23)35(4)30(43-33(40)25-18-12-7-13-19-25)28(42-32(39)24-16-10-6-11-17-24)27-29(37)36(22,35)44-34(27,2)3/h5-19,22,26-30,37H,20-21H2,1-4H3/t22-,26+,27-,28-,29-,30-,35+,36-/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)O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients