ChemSpider 2D Image | Oxytocin | C43H66N12O12S2


  • Molecular FormulaC43H66N12O12S2
  • Average mass1007.187 Da
  • Monoisotopic mass1006.436462 Da
  • ChemSpider ID388434
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-1-({(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-N-{(1S)-1-[(2-amino-2-oxoethyl)carbamoyl]-3-methylbutyl}pyrrolidin-2-carboxamid [German]
(2S)-1-({(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-[(1S)-1-méthylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-N-{(1S)-1-[(2-amino-2-oxoéthyl)carbamoyl]-3-méthylbutyl}pyrrolidine-2-carboxamide [German]
200-048-4 [EINECS]
50-56-6 [RN]
Atonin O

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 2182 [DBID]
BRN 3586108 [DBID]
C00746 [DBID]
D00089 [DBID]
RS7534000 [DBID]
UN 2811 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitar y. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. ChEBI CHEBI:7872,
    • Compound Source:

      Isol. from pituitary gland extracts InterBioScreen [Bio-0963]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1910
      Involved in uterine contraction and lactation Tocris Bioscience 1910
      Neurohypophyseal peptide. Stimulates uterine contraction and lactation. Tocris Bioscience 1910
      Oxytocic agent InterBioScreen [Bio-0963]
      Oxytocin Receptors Tocris Bioscience 1910
      Peptide Receptors Tocris Bioscience 1910
      The principal uterus-contracting and milk-ejecting hormone. Used in the induction and augmentation of labour InterBioScreen [Bio-0963]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1533.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 245.9±3.0 kJ/mol
Flash Point: 881.1±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 254.1±0.3 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -4.26
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 450 Å2
Polarizability: 100.7±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 792.7±3.0 cm3

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