[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187907
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| Compound Synonyms | CHEMBL3609880 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C37H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDFGLIQDXZASJY-JPDQNNRJSA-N |
| Fcsp3 | 0.4324324324324324 |
| Logs | -3.295 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.555 |
| Compound Name | [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-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 | 641.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 641.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 641.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.96404965531915 |
| Inchi | InChI=1S/C37H39NO9/c1-23-17-18-29(44-24(2)39)36(22-43-32(40)27-16-11-19-38-21-27)31(46-34(42)26-14-9-6-10-15-26)30(28-20-37(23,36)47-35(28,3)4)45-33(41)25-12-7-5-8-13-25/h5-16,19,21,23,28-31H,17-18,20,22H2,1-4H3/t23-,28+,29+,30+,31-,36+,37+/m1/s1 |
| Smiles | C[C@@H]1CC[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 |
| 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