Syncarpamide
PubChem CID: 11753871
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| Compound Synonyms | Syncarpamide, CHEBI:66539, (1S)-1-(3,4-dimethoxyphenyl)-2-{[(2E)-3-phenylprop-2-enoyl]amino}ethyl (2E)-3-phenylprop-2-enoate, [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate, ((1S)-1-(3,4-dimethoxyphenyl)-2-(((E)-3-phenylprop-2-enoyl)amino)ethyl) (E)-3-phenylprop-2-enoate, (1S)-1-(3,4-dimethoxyphenyl)-2-(((2E)-3-phenylprop-2-enoyl)amino)ethyl (2E)-3-phenylprop-2-enoate, CHEMBL458478, SCHEMBL20875659, Q27135147, 656801-38-6 |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H27NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUXXAUBWEIJETF-AMVLLGRPSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.607 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.794 |
| Compound Name | Syncarpamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 457.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.763325905882354 |
| Inchi | InChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Syncarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all