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Chemical structure of Xanthocillin X permethyl ether

GC65388

Xanthocillin X permethyl ether

Also known as 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene

Xanthocillin X permethyl ether is a natural compound isolated from fungal extracts, with Aβ-42 lowering activity

ChemicalCAS4464-33-9MW316.35FormulaC20H16N2O2
CAS number
4464-33-9
Molecular weight
316.35
Formula
C20H16N2O2
Solubility
DMSO ： 5 mg/mL (15·81 mM; Need ultrasonic)
InChIKey
VJKZMXOJMQCHRI-AXPXABNXSA-N
Catalogue number
GC65388
Brand
GLPBIO
Computed properties PubChem CID 6444453 · XLogP 3.8 · TPSA 27.2 Ų · H-bond donors 0
XLogP
3.8
TPSA
27.2 Ų
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
24

SMILES COC1=CC=C(C=C1)/C=C(\[N+]#[C-])/C(=C/C2=CC=C(C=C2)OC)/[N+]#[C-]

Computed descriptors from PubChem (CID 6444453), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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