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Chemical structure of Cyclooctyne-O-amido-PEG4-VC-PAB-Gly-Gly-NH-O-CO-Exatecan

GC73746

Cyclooctyne-O-amido-PEG4-VC-PAB-Gly-Gly-NH-O-CO-Exatecan

Also known as [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate

Cyclooctyne-O-amido-PEG4-VC-PAB-Gly-Gly-NH-O-CO-Exatecan is a drug-linker conjugate for ADC (ADC Cytotoxin: Exatecan)

ChemicalCAS2699066-62-9MW1396.51FormulaC69H90FN11O19
CAS number
2699066-62-9
Molecular weight
1396.51
Formula
C69H90FN11O19
InChIKey
QODUAYOFZUVKPU-HPLXPLKLSA-N
Catalogue number
GC73746
Brand
GLPBIO
Computed properties PubChem CID 163906239 · XLogP 0.6 · TPSA 403 Ų · H-bond donors 10
XLogP
0.6
TPSA
403 Ų
H-bond donors
10
H-bond acceptors
21
Rotatable bonds
39
Heavy atoms
100

SMILES CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)COC8CCCCCC#C8)O

Computed descriptors from PubChem (CID 163906239), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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