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NOTA-NOC

CAT: 0804-HY-P11318Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-P11318Size:1 Each
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Description
NOTA-NOC is a peptide conjugated to a radiotracer, such as gallium-68 or fluorine-18, for use in PET/CT scans to diagnose and monitor neuroendocrine tumors[1].
CAS Number
2170388-37-9
UNSPSC
12352209
Target
Others
Related Pathways
Others
Field of Research
Cancer
Smiles
O=C([C@@H](NC([C@H](CSSC[C@H](NC([C@](NC([C@@H](NC1=O)CCCCN)=O)([H])[C@H](O)C)=O)C(N[C@H](CO)[C@H](O)C)=O)NC([C@H](NC(CN2CCN(CCN(CC2)CC(O)=O)CC(O)=O)=O)CC3=CC=CC=C3)=O)=O)CC4=CC=CC5=C4C=CC=C5)N[C@@H]1CC6=CNC7=CC=CC=C67
Molecular Formula
C65H87N13O15S2
Molecular Weight
1354.59
References & Citations
[1]Dam JH, et al, Thisgaard H. Preparation and Evaluation of [18F]AlF-NOTA-NOC for PET Imaging of Neuroendocrine Tumors: Comparison to [68Ga]Ga-DOTA/NOTA-NOC. Molecules. 2022 Oct 12;27 (20) :6818.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Nota-noc
CAS Number2170388-37-9
PubChem CID171934830
IUPAC Name2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
Molecular FormulaC65H87N13O15S2
Molecular Weight1354.6
XLogP-3
Topological Polar Surface Area470
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Heavy Atom Count95
Formal Charge0
Complexity2520
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CC7)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O
InChI
InChI=1S/C65H87N13O15S2/c1-39(80)52(36-79)72-64(92)54-38-95-94-37-53(73-60(88)49(29-41-13-4-3-5-14-41)68-55(82)33-76-23-25-77(34-56(83)84)27-28-78(26-24-76)35-57(85)86)63(91)71-50(30-43-17-12-16-42-15-6-7-18-45(42)43)62(90)70-51(31-44-32-67-47-20-9-8-19-46(44)47)61(89)69-48(21-10-11-22-66)59(87)75-58(40(2)81)65(93)74-54/h3-9,12-20,32,39-40,48-54,58,67,79-81H,10-11,21-31,33-38,66H2,1-2H3,(H,68,82)(H,69,89)(H,70,90)(H,71,91)(H,72,92)(H,73,88)(H,74,93)(H,75,87)(H,83,84)(H,85,86)/t39-,40-,48+,49-,50+,51-,52-,53+,54+,58+/m1/s1
InChIKey
FTKWKETZNGPCOI-LLBYOWAVSA-N
Chemical Structure
2D Structure
2D structure of Nota-noc
CAS: 2170388-37-9
CID: 171934830
Formula: C65H87N13O15S2
MW: 1354.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1354.6
XLogP3-3
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Exact Mass1353.58860147
Monoisotopic Mass1353.58860147
Topological Polar Surface Area470 Ų
Heavy Atom Count95
Formal Charge0
Complexity2520
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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