General Characteristics
| NatID | 1776 |
| Common Name | NatID_1776 |
| Molecular Formula | C23H17Br4F3N2O5 |
| Chemical Class | Benzene and substituted derivatives > Benzyloxycarbonyls |
| Molecular Weight | 773.782 g/mol |
| Other names | 1609960-26-0 |
Representations
| Smiles | CO[C@](C(=O)O[C@H](CNC(=O)c1[nH]cc(Br)c1Br)c1cc(Br)c(O)c(Br)c1)(c1ccccc1)C(F)(F)F |
| Inchi | InChI=1S/C23H17Br4F3N2O5/c1-36-22(23(28,29)30,12-5-3-2-4-6-12)21(35)37-16(11-7-13(24)19(33)14(25)8-11)10-32-20(34)18-17(27)15(26)9-31-18/h2-9,16,31,33H,10H2,1H3,(H,32,34)/t16-,22+/m1/s1 |
| Inchi Key | PZIYMJHKZSNVIH-ZHRRBRCNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.89 |
| TPSA | 100.65 |
| HBD | 3 |
| HBA | 5 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 3 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10501 | Aspidostoma giganteum | No | Low | Patiño C, L. P., Muniain, C., Knott, M. E., Puricelli, L., & Palermo, J. A. (2014). Bromopyrrole Alkaloids Isolated from the Patagonian Bryozoan Aspidostoma giganteum. Journal of Natural Products, 77(5), 1170–1178. https://doi.org/10.1021/np500012y |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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