[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-8-hydroxy-2,6,10,10-tetramethyl-5-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 44561175
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| Compound Synonyms | CHEMBL498861 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-8-hydroxy-2,6,10,10-tetramethyl-5-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C33H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IODSNYIAYCZZQE-NQHFIICKSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.298 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.035 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-8-hydroxy-2,6,10,10-tetramethyl-5-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.227691200000002 |
| Inchi | InChI=1S/C33H40O7/c1-21-18-19-25(37-20-12-15-23-13-8-6-9-14-23)32(5)29(39-30(36)24-16-10-7-11-17-24)27(35)26-28(38-22(2)34)33(21,32)40-31(26,3)4/h6-17,21,25-29,35H,18-20H2,1-5H3/b15-12+/t21-,25+,26-,27-,28-,29-,32+,33-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)O)C(O3)(C)C)OC(=O)C)C)OC/C=C/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