[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 44561297
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| Compound Synonyms | CHEMBL447164 |
|---|---|
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C35H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXQYRZYWFXMOTA-LNDQYQGUSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.804 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.058 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.699932227906978 |
| Inchi | InChI=1S/C35H42O8/c1-22-20-28(42-32(38)26-17-11-8-12-18-26)31(41-24(3)37)34(6)29(39-19-13-16-25-14-9-7-10-15-25)21-27-30(40-23(2)36)35(22,34)43-33(27,4)5/h7-18,22,27-31H,19-21H2,1-6H3/b16-13+/t22-,27-,28+,29+,30-,31+,34-,35-/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)OC(=O)C5=CC=CC=C5 |
| 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