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DOTATATE acetate

CAT: 1410-M35098-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1410-M35098-03Size:10 mg
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Description
DOTATATE acetate is a DOTA-binding peptide, a growth inhibitor analog, and a novel PET tracer involved in the assessment of functional imaging of highly differentiated neuroendocrine tumors (NETs) .
CAS Number
177943-89-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Molecular Formula
C60H90N14O19S2?xC2H4O2
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Oxodotreotide acetate
CAS Number177943-89-4
PubChem CID131634410
IUPAC Nameacetic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
Molecular FormulaC73H106N14O27S2
Molecular Weight1675.8
Topological Polar Surface Area697
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count34
Rotatable Bond Count26
Heavy Atom Count116
Formal Charge0
Complexity2740
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=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChI
InChI=1S/C65H90N14O19S2.4C2H4O2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;4*1-2(3)4/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);4*1H3,(H,3,4)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;;;;/m1..../s1
InChIKey
YHGBTEQKXYHHPW-TWDDAPNHSA-N
Chemical Structure
2D Structure
2D structure of Oxodotreotide acetate
CAS: 177943-89-4
CID: 131634410
Formula: C73H106N14O27S2
MW: 1675.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1675.8
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count34
Rotatable Bond Count26
Exact Mass1674.67932651
Monoisotopic Mass1674.67932651
Topological Polar Surface Area697 Ų
Heavy Atom Count116
Formal Charge0
Complexity2740
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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CatalogName
T39193-01DOTATATE acetate
HY-106244A-01DOTATATE (acetate)
A22733-25DOTATATE acetate 25mg
A22733-50DOTATATE acetate 50mg
A22733-100DOTATATE acetate 100mg
A22733-10DOTATATE acetate 10mg
A22733-5DOTATATE acetate 5mg
A22733-1DOTATATE acetate 1mg
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