[(1S,2R,4S,5R,6S,7S,8R,9S)-5,7,8-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 122187915
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| Compound Synonyms | CHEMBL3609889 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9S)-5,7,8-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Is Pains | False |
| Molecular Formula | C43H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYFWXFKKVCBORV-BJKANCEASA-N |
| Fcsp3 | 0.3488372093023256 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9S)-5,7,8-tribenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.283 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 702.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 702.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.278298461538462 |
| Inchi | InChI=1S/C43H42O9/c1-27-25-33(48-37(44)28-17-9-5-10-18-28)35(50-39(46)30-21-13-7-14-22-30)42(4)36(51-40(47)31-23-15-8-16-24-31)34(32-26-43(27,42)52-41(32,2)3)49-38(45)29-19-11-6-12-20-29/h5-24,27,32-36H,25-26H2,1-4H3/t27-,32+,33+,34-,35+,36-,42+,43+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients