General Characteristics
2D structure
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