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Chemical structure of Roquefortine E

GC44848

Roquefortine E

Also known as (1S,4E,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

Roquefortine E is a diketopiperazine fungal metabolite produced by G

ChemicalCAS871982-52-4MW457.6FormulaC27H31N5O2
CAS number
871982-52-4
Molecular weight
457.6
Formula
C27H31N5O2
Solubility
DMF： Soluble,DMSO： Soluble,Ethanol： Soluble,Methanol： Soluble
InChIKey
YOEIOWQHMDDCDD-HJILTBFVSA-N
Catalogue number
GC44848
Brand
GLPBIO
Computed properties PubChem CID 5326324 · XLogP 5 · TPSA 90.1 Ų · H-bond donors 3
XLogP
5
TPSA
90.1 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
34

SMILES CC(C)(C=C)C1=C(N=CN1)/C=C/2\C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2

Computed descriptors from PubChem (CID 5326324), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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