[(1R,2S,3S,4R,5R,6R,7S,9R)-4-acetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 101626233
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6R,7S,9R)-4-acetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C31H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDXSWFVBIRMSGY-BFAVOTKESA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.448 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.216 |
| Compound Name | [(1R,2S,3S,4R,5R,6R,7S,9R)-4-acetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.266044000000002 |
| Inchi | InChI=1S/C31H36O9/c1-18(32)37-23-24(33)30(5,36)31-17-21(28(2,3)40-31)16-22(38-26(34)19-12-8-6-9-13-19)29(31,4)25(23)39-27(35)20-14-10-7-11-15-20/h6-15,21-25,33,36H,16-17H2,1-5H3/t21-,22+,23-,24+,25+,29-,30+,31-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]([C@@]23C[C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients