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DOTATATE acetate

CAT: 0013-GTR19244015-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19244015-02Size:1 g
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Description
DOTATATE acetate is a DOTA-conjugated peptide. DOTATATE acetate can be labelled with radionuclides for positron emission tomography (PET) imaging and peptide receptor radionuclide research (PRRT) .
CAS Number
177943-89-4
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (Ultrasonic) H2O : 8.33 mg/mL (Ultrasonic (<60°C)
Smiles
C (C) (O) =O.C (C=1C=2C (NC1) =CC=CC2) [C@H]3NC (=O) [C@H] (CC4=CC=C (O) C=C4) NC (=O) [C@@H] (NC ([C@@H] (CC5=CC=CC=C5) NC (CN6CCN (CC (O) =O) CCN (CC (O) =O) CCN (CC (O) =O) CC6) =O) =O) CSSC[C@@H] (C (N[C@@H] ([C@@H] (C) O) C (O) =O) =O) NC (=O) [C@] ([C@@H] (C) O) (NC (=O) [C@H] (CCCCN) NC3=O) [H]
Molecular Formula
C60H90N14O19S2?xC2H4O2
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

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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