[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
PubChem CID: 637404
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C36H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVMMOSQBOWPRQW-DMAIFBPDSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.861 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.196 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.258 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.51957525531915 |
| Inchi | InChI=1S/C36H38N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-16,19-21,26-30H,17-18H2,1-5H3/t21-,26-,27+,28+,29-,30+,35-,36-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C)OC(=O)C6=CN=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients