[(1S,2S,3S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
PubChem CID: 162996825
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C41H43NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVALLMPODLLLKE-OHDLDQJYSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -3.782 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.701 |
| Compound Name | [(1S,2S,3S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 741.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 741.279 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 741.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.817264666666668 |
| Inchi | InChI=1S/C41H43NO12/c1-24(43)49-32-34(52-36(46)27-16-11-8-12-17-27)39(5)30(51-31(45)20-19-26-14-9-7-10-15-26)22-29-33(50-25(2)44)41(39,54-38(29,3)4)40(6,48)35(32)53-37(47)28-18-13-21-42-23-28/h7-21,23,29-30,32-35,48H,22H2,1-6H3/t29-,30+,32+,33-,34+,35+,39-,40+,41-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2([C@H](C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)C4=CN=CC=C4)(C)O)OC3(C)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)C)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