[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 122187703
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| Compound Synonyms | CHEMBL3609591 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C33H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIOQJNDUHRMSDY-GVZHLNTISA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -5.385 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.391 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.819992000000002 |
| Inchi | InChI=1S/C33H38O7/c1-21-18-26(38-30(36)24-14-10-7-11-15-24)29(37-22(2)34)32(5)27(19-25-20-33(21,32)40-31(25,3)4)39-28(35)17-16-23-12-8-6-9-13-23/h6-17,21,25-27,29H,18-20H2,1-5H3/b17-16+/t21-,25-,26+,27+,29+,32-,33+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)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 Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients