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Val9-Oxytocin

CAT: 0804-HY-P4994Size: 1 EachDry Ice: NoHazardous: No
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Description
Val9-Oxytocin is a full antagonist of vasopressin (V1a) receptor. Val9-Oxytocin is an analog of Oxytocin in which changing Gly9 to Val9[1].
CAS Number
1021701-88-1
UNSPSC
12352209
Target
Vasopressin Receptor
Type
Peptides
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/val9-oxytocin.html
Solubility
10 mM in DMSO
Smiles
O=C([C@H]1NC([C@@H](NC([C@@H](NC([C@](NC([C@@H](NC([C@H](CSSC1)N)=O)CC2=CC=C(C=C2)O)=O)([H])[C@@H](C)CC)=O)CCC(N)=O)=O)CC(N)=O)=O)N3[C@@H](CCC3)C(N[C@@H](CC(C)C)C(N[C@H](C(N)=O)C(C)C)=O)=O
Molecular Formula
C46H72N12O12S2
Molecular Weight
1049.27
References & Citations
[1]Dutertre S, et, al. Conopressin-T from Conus tulipa reveals an antagonist switch in vasopressin-like peptides. J Biol Chem. 2008 Mar 14;283 (11) :7100-8.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Val9-Oxytocin
CAS Number1021701-88-1
PubChem CID168432157
IUPAC Name(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC46H72N12O12S2
Molecular Weight1049.3
XLogP-1.2
Topological Polar Surface Area450
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Heavy Atom Count72
Formal Charge0
Complexity1960
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C46H72N12O12S2/c1-7-24(6)37-45(69)51-28(14-15-34(48)60)40(64)53-31(19-35(49)61)41(65)55-32(21-72-71-20-27(47)39(63)52-30(43(67)57-37)18-25-10-12-26(59)13-11-25)46(70)58-16-8-9-33(58)44(68)54-29(17-22(2)3)42(66)56-36(23(4)5)38(50)62/h10-13,22-24,27-33,36-37,59H,7-9,14-21,47H2,1-6H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,69)(H,52,63)(H,53,64)(H,54,68)(H,55,65)(H,56,66)(H,57,67)/t24-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
XETRBAIGRMLSHV-SSOJLPHTSA-N
Chemical Structure
2D Structure
2D structure of Val9-Oxytocin
CAS: 1021701-88-1
CID: 168432157
Formula: C46H72N12O12S2
MW: 1049.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1049.3
XLogP3-1.2
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Exact Mass1048.48340813
Monoisotopic Mass1048.48340813
Topological Polar Surface Area450 Ų
Heavy Atom Count72
Formal Charge0
Complexity1960
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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