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,
    • 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
      Oxytocin Receptors Tocris Bioscience 1910
      Peptide Receptors Tocris Bioscience 1910

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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