(E)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID: 50939298
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4435504 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C34H37N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYXJSYQYQYNWGP-OISSRVDXSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.259 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.224 |
| Compound Name | (E)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 599.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 599.263 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 599.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.942168072727275 |
| Inchi | InChI=1S/C34H37N3O7/c38-28-12-4-25(5-13-28)9-17-32(42)35-20-1-2-22-37(34(44)19-11-27-8-16-30(40)31(41)24-27)23-3-21-36-33(43)18-10-26-6-14-29(39)15-7-26/h4-19,24,38-41H,1-3,20-23H2,(H,35,42)(H,36,43)/b17-9+,18-10+,19-11+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients