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Chemical structure of DBCO-β-Glu-PEG12-Exatecan

GC73899

DBCO-β-Glu-PEG12-Exatecan

Also known as (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

DBCO-β-Glu-PEG12-Exatecan (Compound 107) is an inhibitor for topoisomerase I

ChemicalCAS3025107-83-6MW1833.95FormulaC92H117FN8O30
CAS number
3025107-83-6
Molecular weight
1833.95
Formula
C92H117FN8O30
Solubility
DMSO ： 5 mg/mL (2·73 mM; ultrasonic and warming and heat to 60°C)
InChIKey
WWVQLPZJPOMAJT-NXBCNAOVSA-N
Catalogue number
GC73899
Brand
GLPBIO
Computed properties PubChem CID 170930075 · XLogP -0.9 · TPSA 482 Ų · H-bond donors 10
XLogP
-0.9
TPSA
482 Ų
H-bond donors
10
H-bond acceptors
32
Rotatable bonds
58
Heavy atoms
131

SMILES CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC(=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCC(=O)N9CC1=CC=CC=C1C#CC1=CC=CC=C19)O

Computed descriptors from PubChem (CID 170930075), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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