[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187906
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3609879 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C39H41NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXUHZRWXOLLLLV-WRMVGDBRSA-N |
| Fcsp3 | 0.4358974358974359 |
| Logs | -3.376 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.057 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 699.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 699.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 699.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.917645070588237 |
| Inchi | InChI=1S/C39H41NO11/c1-23-18-19-29(47-24(2)41)38(22-46-34(43)28-17-12-20-40-21-28)33(50-36(45)27-15-10-7-11-16-27)31(49-35(44)26-13-8-6-9-14-26)30-32(48-25(3)42)39(23,38)51-37(30,4)5/h6-17,20-21,23,29-33H,18-19,22H2,1-5H3/t23-,29+,30-,31-,32-,33-,38+,39-/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)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)COC(=O)C6=CN=CC=C6)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients