[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 44561220
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL510615 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C33H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMEYBCURMSQBBW-OAMYLOLISA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -5.136 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.48 |
| Compound Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.745289707692308 |
| Inchi | InChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC/C=C/C5=CC=CC=C5)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients