[(1S,2R,4S,5R,6S,7R,8S,9R,12R)-8,12-diacetyloxy-5,7-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
PubChem CID: 10887010
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL411882, BDBM50221853, nicotinic acid (1S,2R,4S,5R,6S,7R,8S,9R,12R)-8,12-diacetoxy-5,7-bis-benzoyloxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-4-yl ester |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-8,12-diacetyloxy-5,7-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT668 |
| Xlogp | 5.6 |
| Molecular Formula | C39H41NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQVGZDYZYXCBOZ-IPGGTLSNSA-N |
| Fcsp3 | 0.4358974358974359 |
| Logs | -3.56 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.169 |
| Compound Name | [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-8,12-diacetyloxy-5,7-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.141145070588235 |
| Inchi | InChI=1S/C39H41NO11/c1-22-20-28(48-36(45)27-18-13-19-40-21-27)31(49-34(43)25-14-9-7-10-15-25)38(6)33(50-35(44)26-16-11-8-12-17-26)30(46-23(2)41)29-32(47-24(3)42)39(22,38)51-37(29,4)5/h7-19,21-22,28-33H,20H2,1-6H3/t22-,28+,29-,30+,31+,32-,33+,38+,39-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6 |
| Nring | 6.0 |
| 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