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Chemical structure of Macbecin I

GC15042

Macbecin I

Also known as [(4E,6Z,8S,10E,12R,13S,14R,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Macbecin I is a stable HSP90 inhibitor by binding to the ATP-binding site with an IC50 of 2 μM and a Kd of 0·24 μM· Macbecin I exhibits antitumor and cytocidal activities

ChemicalCAS73341-72-7MW558.67FormulaC30H42N2O8
CAS number
73341-72-7
Molecular weight
558.67
Formula
C30H42N2O8
Solubility
Soluble in DMSO
InChIKey
PLTGBUPHJAKFMA-OEPVMNMSSA-N
Catalogue number
GC15042
Brand
GLPBIO
Computed properties PubChem CID 5458728 · XLogP 2.7 · TPSA 143 Ų · H-bond donors 2
XLogP
2.7
TPSA
143 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
40

SMILES C[C@H]1C[C@H]([C@H]([C@@H](/C=C(/C([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)C)OC(=O)N)\C)C)OC)OC

Computed descriptors from PubChem (CID 5458728), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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