[(1S,2R,4S,5R,6R,7S,9R)-7-acetyloxy-2,6,10,10-tetramethyl-5-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] acetate
PubChem CID: 44561173
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| Compound Synonyms | CHEMBL453595 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R)-7-acetyloxy-2,6,10,10-tetramethyl-5-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZJRSIIHPZNBNU-LEBJBYPVSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.722 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.664 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R)-7-acetyloxy-2,6,10,10-tetramethyl-5-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.289845435294119 |
| Inchi | InChI=1S/C28H38O6/c1-18-15-23(32-19(2)29)25(31-14-10-13-21-11-8-7-9-12-21)27(6)24(33-20(3)30)16-22-17-28(18,27)34-26(22,4)5/h7-13,18,22-25H,14-17H2,1-6H3/b13-10+/t18-,22-,23+,24+,25+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C)C(O3)(C)C)C)OC/C=C/C4=CC=CC=C4)OC(=O)C |
| 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