[(1S,2R,5S,6S,7R,8R,9R,12R)-12-acetyloxy-7,8-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID: 44561295
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| Compound Synonyms | CHEMBL505473 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7R,8R,9R,12R)-12-acetyloxy-7,8-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C38H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNJAELNMUOPDRL-LYPNJOJLSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.299 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.235 |
| Compound Name | [(1S,2R,5S,6S,7R,8R,9R,12R)-12-acetyloxy-7,8-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 640.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.855524055319151 |
| Inchi | InChI=1S/C38H40O9/c1-23-21-22-28(44-33(40)25-15-9-6-10-16-25)37(5)32(46-35(42)27-19-13-8-14-20-27)30(45-34(41)26-17-11-7-12-18-26)29-31(43-24(2)39)38(23,37)47-36(29,3)4/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28+,29-,30-,31-,32+,37+,38-/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)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