(1R,4E,6R,7R,11E)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
PubChem CID: 101286192
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4E,6R,7R,11E)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H27NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPDHKHMHQGCNPE-AAROHKILSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.051 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.923 |
| Compound Name | (1R,4E,6R,7R,11E)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0002412000000005 |
| Inchi | InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6+/t12-,15-,19-/m1/s1 |
| Smiles | C/C=C/1\C[C@H]([C@@](C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients