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Chemical structure of DOTA derivative

GC30481

DOTA derivative

Also known as 2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

DOTA derivative is a benxyl derivative of the cyclic tosamide; can be nitrated directly; is more convenient to incorporate the nitro group after deprotection lithium aluminum hydride

ChemicalCAS153777-70-9MW879.14FormulaC43H50N4O8S4
CAS number
153777-70-9
Molecular weight
879.14
Formula
C43H50N4O8S4
Solubility
Soluble in DMSO
InChIKey
STNZNCWQNMGRIM-UHFFFAOYSA-N
Catalogue number
GC30481
Brand
GLPBIO
Computed properties PubChem CID 11828996 · XLogP 6.9 · TPSA 183 Ų · H-bond donors 0
XLogP
6.9
TPSA
183 Ų
H-bond donors
0
H-bond acceptors
12
Rotatable bonds
10
Heavy atoms
59

SMILES CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(C(CN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)C6=CC=C(C=C6)C

Computed descriptors from PubChem (CID 11828996), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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