(2E,4Z,6E,8S)-8-[(2R,3S)-2-acetamido-3-phenylbutanoyl]oxy-8-[(2R)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid
PubChem CID: 163068768
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2E,4Z,6E,8S)-8-[(2R,3S)-2-acetamido-3-phenylbutanoyl]oxy-8-[(2R)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H27NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGSOUJPIFSDBKJ-RECXZNFKSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.758 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.398 |
| Compound Name | (2E,4Z,6E,8S)-8-[(2R,3S)-2-acetamido-3-phenylbutanoyl]oxy-8-[(2R)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 413.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9234140000000015 |
| Inchi | InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+/t16-,19-,21+,23+/m0/s1 |
| Smiles | C[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]2(CO2)C)NC(=O)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