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PSMA-11

CAT: 0572-TRC-C136660-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C136660-50MGSize:50 mg
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CAS Number
1366302-52-4
Synonyms
PSMA-11; 4,6,12,19-Tetraazadocosane-1,3,7-tricarboxylic acid, 22-[3-[[[2-[[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl](carboxymethyl)amino]ethyl](carboxymethyl)amino]methyl]-4-hydroxyphenyl]-5,13,20-trioxo-, (3S,7S)-; (3S,7S)-22-[3-[[[2-[[[5-(2-Carboxyethyl)-2-hyd
Hazard Statement
No Data Available
Smiles
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)CC(=O)O)c1)C(=O)O)C(=O)O
Molecular Formula
C44 H62 N6 O17
Molecular Weight
946.993
InChI
InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,1
Additionnal Information
IUPAC name: (2S)-2-[[(1S)-1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
Shipping Conditions
Room Temperature

Chemical Information

Gozetotide

Gozetotide is an unlabeled radiotracer composed of the human prostate specific membrane antigen (PSMA)-targeting ligand and linked to the acyclic radiometal chelator N,N'-bis [2-hydroxy-5-(carboxyethyl)benzyl] ethylenediamine-N,N'-diacetic acid (HBED-CC), that may potentially be used to prevent or reduce salivary gland toxicities of PSMA-targeted radionuclides. Upon administration of gozetotide into the salivary gland, gozetotide may selectively decrease salivary uptake of systemically administered PSMA-targeted radionuclides. This may reduce the salivary gland toxicities of these agents including salivary gland hypofunction and xerostomia.

CAS Number1366302-52-4
PubChem CID60143283
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
Molecular FormulaC44H62N6O17
Molecular Weight947.0
XLogP-3.9
Topological Polar Surface Area370
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count35
Heavy Atom Count67
Formal Charge0
Complexity1620
SMILES
C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)O)CC(=O)O)CC(=O)O)O
InChI
InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1
InChIKey
QJUIUFGOTBRHKP-LQJZCPKCSA-N
Chemical Structure
2D Structure
2D structure of Gozetotide
CAS: 1366302-52-4
CID: 60143283
Formula: C44H62N6O17
MW: 947.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.0
XLogP3-3.9
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count35
Exact Mass946.41714453
Monoisotopic Mass946.41714453
Topological Polar Surface Area370 Ų
Heavy Atom Count67
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-125399-01PSMA-11
MBS9022670-01PSMA-11 trifluoroacetate
556010PSMA-11 free base
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