[(1S,2R,4S,5R,6S,7S,9R)-5-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] acetate
PubChem CID: 44561219
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL453837 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,9R)-5-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFDBVGLITSPRSU-UZNBSUMUSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.139 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.497 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,9R)-5-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.808453606451614 |
| Inchi | InChI=1S/C26H36O5/c1-17-14-21(30-18(2)27)23(28)25(5)22(15-20-16-26(17,25)31-24(20,3)4)29-13-9-12-19-10-7-6-8-11-19/h6-12,17,20-23,28H,13-16H2,1-5H3/b12-9+/t17-,20-,21+,22+,23+,25-,26+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC/C=C/C4=CC=CC=C4)C(O3)(C)C)C)O)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