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Chemical structure of Ailanthone

GC31742

Ailanthone

Also listed as Ailanthone (δ13-Dehydrochaparrinone)

Ailanthone (δ13-Dehydrochaparrinone) (δ13-Dehydrochaparrinone) is a potent inhibitor of both full-length androgen receptor (AR) (IC50=69nM) and constitutively active truncated AR splice variants (AR1-651 IC50=309nM)

ChemicalCAS981-15-7MW376.4FormulaC20H24O7
CAS number
981-15-7
Molecular weight
376.4
Formula
C20H24O7
Solubility
DMSO ： 83·3 mg/mL (221·31 mM)
InChIKey
WBBVXGHSWZIJST-RLQYZCPESA-N
Catalogue number
GC31742
Brand
GLPBIO
Computed properties PubChem CID 72965 · XLogP -1.1 · TPSA 113 Ų · H-bond donors 3
XLogP
-1.1
TPSA
113 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
0
Heavy atoms
27

SMILES CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O

Computed descriptors from PubChem (CID 72965), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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