(2E,4Z,6E,8S)-8-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-8-[(2S)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid
PubChem CID: 163194339
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E,4Z,6E,8S)-8-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-8-[(2S)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H25NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKDOGRQIIQQZBO-KSWSXQAESA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.656 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.306 |
| Compound Name | (2E,4Z,6E,8S)-8-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-8-[(2S)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.633650048275863 |
| Inchi | InChI=1S/C22H25NO6/c1-16(24)23-18(14-17-10-6-5-7-11-17)21(27)29-19(22(2)15-28-22)12-8-3-4-9-13-20(25)26/h3-13,18-19H,14-15H2,1-2H3,(H,23,24)(H,25,26)/b4-3-,12-8+,13-9+/t18-,19-,22-/m0/s1 |
| Smiles | CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]2(CO2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients