[(1S,2R,4S,5R,6S,7S,8R,9S)-4,5-diacetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187708
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3609597 |
|---|---|
| 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,4S,5R,6S,7S,8R,9S)-4,5-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 | XLDGWIQPEFDDDV-ZVLXBXPZSA-N |
| Fcsp3 | 0.4358974358974359 |
| Logs | -3.715 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.246 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9S)-4,5-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 | -6.917645070588234 |
| Inchi | InChI=1S/C39H41NO11/c1-23-19-30(47-24(2)41)32(48-25(3)42)38(22-46-34(43)28-17-12-18-40-21-28)33(50-36(45)27-15-10-7-11-16-27)31(29-20-39(23,38)51-37(29,4)5)49-35(44)26-13-8-6-9-14-26/h6-18,21,23,29-33H,19-20,22H2,1-5H3/t23-,29+,30+,31-,32+,33-,38+,39+/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)COC(=O)C6=CN=CC=C6)OC(=O)C)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