[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] acetate
PubChem CID: 44561262
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| Compound Synonyms | CHEMBL453840 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PRXSAUGKOVQAPK-ARTQGJCPSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.381 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.156 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.767908142857144 |
| Inchi | InChI=1S/C28H38O7/c1-17-15-22(31)25(34-19(3)30)27(6)23(32-14-10-13-20-11-8-7-9-12-20)16-21-24(33-18(2)29)28(17,27)35-26(21,4)5/h7-13,17,21-25,31H,14-16H2,1-6H3/b13-10+/t17-,21-,22+,23+,24-,25+,27-,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients