[(1R,4E)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
PubChem CID: 5321321
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1R,4E)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C20H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTCKXBIRQMSUIU-LOGXHXKSSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1R,4E)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 375.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 375.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 375.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8294102000000008 |
| Inchi | InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+/t16-,17?,20?/m1/s1 |
| Smiles | C/C=C/1\CC(=C)C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Segetum (Plant) Rel Props:Source_db:cmaup_ingredients