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(Val3, Pro8) -Oxytocin

CAT: 0931-T80140-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80140-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2134138-89-7
Target
Oxytocin Receptor
Related Pathways
GPCR/G Protein, Endocrinology/Hormones
Bioactivity
(Val3, Pro8) -Oxytocin functions primarily as a Gq-dependent pathway agonist and exhibits secondary activity as a reduced efficacy agonist for β-arrestin recruitment and receptor-mediated endocytosis at the oxytocin receptor (OXTR) [1].
Smiles
C(=O)([C@H]1N(C(=O)[C@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@H](C)C)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](N)CSSC2)CCC1)N4[C@H](C(NCC(N)=O)=O)CCC4
Molecular Formula
C41H60N12O12S2
Molecular Weight
977.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(Val3,Pro8)-Oxytocin
CAS Number2134138-89-7
PubChem CID168432159
IUPAC Name(2S)-1-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
Molecular FormulaC41H60N12O12S2
Molecular Weight977.1
XLogP-3.9
Topological Polar Surface Area441
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Heavy Atom Count67
Formal Charge0
Complexity1870
SMILES
CC(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)N4CCC[C@H]4C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C41H60N12O12S2/c1-20(2)33-39(63)47-24(11-12-30(43)55)35(59)49-26(16-31(44)56)36(60)50-27(19-67-66-18-23(42)34(58)48-25(37(61)51-33)15-21-7-9-22(54)10-8-21)40(64)53-14-4-6-29(53)41(65)52-13-3-5-28(52)38(62)46-17-32(45)57/h7-10,20,23-29,33,54H,3-6,11-19,42H2,1-2H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,62)(H,47,63)(H,48,58)(H,49,59)(H,50,60)(H,51,61)/t23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
InChIKey
MKUDLHWRPHCLGX-ZDRVBFMLSA-N
Chemical Structure
2D Structure
2D structure of (Val3,Pro8)-Oxytocin
CAS: 2134138-89-7
CID: 168432159
Formula: C41H60N12O12S2
MW: 977.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight977.1
XLogP3-3.9
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Exact Mass976.38950774
Monoisotopic Mass976.38950774
Topological Polar Surface Area441 Ų
Heavy Atom Count67
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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