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[Tyr3]Octreotate

CAT: 0931-T67931-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T67931-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
302794-43-0
Target
Others, Somatostatin
Related Pathways
GPCR/G Protein, Others
Purity
0.9821
Bioactivity
[Tyr3]Octreotate is a long peptide compound containing 8 amino acids and is a functional DOTA chelating agent with covalent bonds. [Tyr3]Octreotate binds to transmembrane receptors of SSR2-active NETs and is actively transported into cells by endocytosis, which may increase the required double-stranded DNA breaks and is a potential drug for tumor treatment.
Smiles
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)N)=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
C49H64N10O12S2
Molecular Weight
1049.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[Tyr3]octreotate
CAS Number302794-43-0
PubChem CID5326939
IUPAC Name(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
Molecular FormulaC49H64N10O12S2
Molecular Weight1049.2
XLogP-1.4
Topological Polar Surface Area420
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Heavy Atom Count73
Formal Charge0
Complexity1860
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)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O
InChI
InChI=1S/C49H64N10O12S2/c1-26(60)40-48(69)57-39(47(68)59-41(27(2)61)49(70)71)25-73-72-24-38(56-42(63)33(51)20-28-10-4-3-5-11-28)46(67)54-36(21-29-15-17-31(62)18-16-29)44(65)55-37(22-30-23-52-34-13-7-6-12-32(30)34)45(66)53-35(43(64)58-40)14-8-9-19-50/h3-7,10-13,15-18,23,26-27,33,35-41,52,60-62H,8-9,14,19-22,24-25,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,63)(H,57,69)(H,58,64)(H,59,68)(H,70,71)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41+/m1/s1
InChIKey
QGZGIBMEBJNHKH-XNHQACNRSA-N
Chemical Structure
2D Structure
2D structure of [Tyr3]octreotate
CAS: 302794-43-0
CID: 5326939
Formula: C49H64N10O12S2
MW: 1049.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1049.2
XLogP3-1.4
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Exact Mass1048.41465986
Monoisotopic Mass1048.41465986
Topological Polar Surface Area420 Ų
Heavy Atom Count73
Formal Charge0
Complexity1860
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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