Isariotin E
PubChem CID: 139586723
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| Compound Synonyms | Isariotin E, CHEBI:227181, N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide |
|---|---|
| Topological Polar Surface Area | 88.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H31NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDCRDQXRAIZJAO-WPCMGHOJSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.963 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.923 |
| Compound Name | Isariotin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.22 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0277822 |
| Inchi | InChI=1S/C21H31NO5/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-15-14-21(27-20(15)25)17(23)13-12-16-19(21)26-16/h10-13,15-16,19-20,25H,2-9,14H2,1H3,(H,22,24)/t15-,16-,19-,20+,21+/m0/s1 |
| Smiles | CCCCCCCCCC=CC(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)C=CC2=O)O[C@H]1O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Silicicola (Plant) Rel Props:Source_db:cmaup_ingredients