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Octreotide dimer (parallel)

CAT: 0804-HY-P4957Size: 1 EachDry Ice: NoHazardous: No
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Description
Octreotide dimer parallel is a dimer parallel of Octreotide. Octreotide is a somatostatin receptor agonist and synthetic octapeptide endogenous somatostatin analogue[1][2].
CAS Number
1926163-80-5
UNSPSC
12352209
Target
Somatostatin Receptor
Type
Peptides
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/octreotide-dimer-parallel.html
Solubility
10 mM in DMSO
Smiles
O=C([C@@H](NC([C@H](CSSC[C@@H](C(N[C@H](C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@]1([C@H](O)C)[H])=O)=O)CC2=CNC3=CC=CC=C23)=O)CC4=CC=CC=C4)=O)NC([C@H](N)CC5=CC=CC=C5)=O)NC([C@H](N)CC6=CC=CC=C6)=O)=O)CC7=CC=CC=C7)N[C@@H](C(N[C@@H](CCCCN)C(N[C@](C(N[C@H](C(N[C@H](CO)[C@H](O)C)=O)CSSC[C@H](NC1=O)C(N[C@H](CO)[C@H](O)C)=O)=O)([C@H](O)C)[H])=O)=O)CC8=CNC9=CC=CC=C89
Molecular Formula
C98H132N20O20S4
Molecular Weight
2038.48
References & Citations
[1]D. V. Avdeev, et al. Optimal Method for Disulfide Bond Closure in the Synthesis of Atosiban—Antagonist of Oxytocin Receptors. Russian Journal of Bioorganic Chemistry volume 47, pages1241–1248 (2021) |[2]Wang XX, et al. Effects of octreotide on hepatic glycogenesis in rats with high fat diet?induced obesity. Mol Med Rep. 2017 Jul;16 (1) :109-118
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Octreotide trifluoroacetate salt (Dimer, Parallel)
CAS Number1926163-80-5
PubChem CID145707862
IUPAC Name(4R,7S,10S,13R,16S,19R,24R,27S,30R,33S,36S,39R)-10,33-bis(4-aminobutyl)-19,24-bis[[(2R)-2-amino-3-phenylpropanoyl]amino]-16,27-dibenzyl-4-N,39-N-bis[(2R,3R)-1,3-dihydroxybutan-2-yl]-7,36-bis[(1R)-1-hydroxyethyl]-13,30-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decazacyclotetracontane-4,39-dicarboxamide;2,2,2-trifluoroacetic acid
Molecular FormulaC100H133F3N20O22S4
Molecular Weight2152.5
Topological Polar Surface Area803
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count33
Rotatable Bond Count34
Heavy Atom Count149
Formal Charge0
Complexity3820
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[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=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)NC(=O)[C@@H](CC6=CC=CC=C6)N)CC7=CC=CC=C7)CC8=CNC9=CC=CC=C98)CCCCN)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C98H132N20O20S4.C2HF3O2/c1-55(121)77(49-119)111-95(135)81-53-141-142-54-82(96(136)112-78(50-120)56(2)122)116-98(138)84(58(4)124)118-88(128)72(38-22-24-40-100)106-92(132)76(46-64-48-104-70-36-20-18-34-66(64)70)110-90(130)74(44-62-31-15-8-16-32-62)108-94(134)80(114-86(126)68(102)42-60-27-11-6-12-28-60)52-140-139-51-79(113-85(125)67(101)41-59-25-9-5-10-26-59)93(133)107-73(43-61-29-13-7-14-30-61)89(129)109-75(45-63-47-103-69-35-19-17-33-65(63)69)91(131)105-71(37-21-23-39-99)87(127)117-83(57(3)123)97(137)115-81;3-2(4,5)1(6)7/h5-20,25-36,47-48,55-58,67-68,71-84,103-104,119-124H,21-24,37-46,49-54,99-102H2,1-4H3,(H,105,131)(H,106,132)(H,107,133)(H,108,134)(H,109,129)(H,110,130)(H,111,135)(H,112,136)(H,113,125)(H,114,126)(H,115,137)(H,116,138)(H,117,127)(H,118,128);(H,6,7)/t55-,56-,57-,58-,67-,68-,71+,72+,73+,74+,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+;/m1./s1
InChIKey
LUSPXROKXWWHOM-GZFVIQAPSA-N
Chemical Structure
2D Structure
2D structure of Octreotide trifluoroacetate salt (Dimer, Parallel)
CAS: 1926163-80-5
CID: 145707862
Formula: C100H133F3N20O22S4
MW: 2152.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2152.5
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count33
Rotatable Bond Count34
Exact Mass2151.8771800
Monoisotopic Mass2150.8738251
Topological Polar Surface Area803 Ų
Heavy Atom Count149
Formal Charge0
Complexity3820
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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