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[Phe2, Orn8]-Oxytocin

CAT: 1601-CCP1611-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1601-CCP1611-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Peptide to [Phe2, Orn8]-Oxytocin
CAS Number
2480-41-3
Structure Composition
Cys-Phe-Ile-Gln-Asn-Cys-Pro-Orn-Gly-NH2 (Disulfide bridge Cys1-Cys6)
Applications
Potent vasopressor (V1) agonist with very little antidiuretic (V2) activity.
Purity
> 95%
Form
Lyophilized powder
Molecular Formula
C42H65N13O11S2
Molecular Weight
992.19
Storage Conditions
Shipped at 4°C. Store at -20°C for one year.
Light Source
Synthetic

Chemical Information

oxytocin, Phe(2)-Orn(8)-

RN given refers to all (L)-isomer

CAS Number2480-41-3
PubChem CID3081982
IUPAC Name(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylidenepropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
Molecular FormulaC42H65N13O11S2
Molecular Weight992.2
XLogP-4
Topological Polar Surface Area438
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Heavy Atom Count68
Formal Charge0
Complexity1820
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C=S)N
InChI
InChI=1S/C42H65N13O11S2/c1-3-22(2)34(54-39(63)27(51-35(59)24(44)20-67)17-23-9-5-4-6-10-23)41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,20,22,24-30,34,68H,3,7-8,11-19,21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
InChIKey
BSYJBXQZRHPHRD-OVCMMVBBSA-N
Chemical Structure
2D Structure
2D structure of oxytocin, Phe(2)-Orn(8)-
CAS: 2480-41-3
CID: 3081982
Formula: C42H65N13O11S2
MW: 992.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight992.2
XLogP3-4
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Exact Mass991.43679229
Monoisotopic Mass991.43679229
Topological Polar Surface Area438 Ų
Heavy Atom Count68
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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