[(1R,2S,3S,4S,5R,6R,7S,9R)-4-acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
PubChem CID: 162864472
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,3S,4S,5R,6R,7S,9R)-4-acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C39H41NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFBTXJKZWZKREH-JCTBOCJISA-N |
| Fcsp3 | 0.4102564102564102 |
| Logs | -3.89 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.426 |
| Compound Name | [(1R,2S,3S,4S,5R,6R,7S,9R)-4-acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 683.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 683.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 683.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.8611748000000015 |
| Inchi | InChI=1S/C39H41NO10/c1-24(41)46-31-32(48-30(42)19-18-25-13-8-6-9-14-25)37(4)29(47-34(43)26-15-10-7-11-16-26)21-28-22-39(37,50-36(28,2)3)38(5,45)33(31)49-35(44)27-17-12-20-40-23-27/h6-20,23,28-29,31-33,45H,21-22H2,1-5H3/t28-,29+,31+,32+,33+,37-,38+,39-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2([C@H](C[C@@H]3C[C@@]2([C@@]([C@H]1OC(=O)C4=CN=CC=C4)(C)O)OC3(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C=CC6=CC=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 Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients