[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
PubChem CID: 11017999
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C39H41NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFGBTIWEAAHLBD-IRMQOXDISA-N |
| Fcsp3 | 0.4358974358974359 |
| Logs | -3.902 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.539 |
| Compound Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 715.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 715.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 715.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.243216246153847 |
| Inchi | InChI=1S/C39H41NO12/c1-23(41)47-22-38-30(50-33(43)25-13-8-6-9-14-25)19-28-31(51-34(44)26-15-10-7-11-16-26)39(38,52-36(28,3)4)37(5,46)20-29(32(38)48-24(2)42)49-35(45)27-17-12-18-40-21-27/h6-18,21,28-32,46H,19-20,22H2,1-5H3/t28-,29+,30+,31-,32+,37+,38-,39+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@H](C[C@@H]3[C@H]([C@@]1([C@@](C[C@@H]([C@@H]2OC(=O)C)OC(=O)C4=CN=CC=C4)(C)O)OC3(C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=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 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