ChemSpider 2D Image | Demoxytocin | C43H65N11O12S2

Demoxytocin

  • Molecular FormulaC43H65N11O12S2
  • Average mass992.173 Da
  • Monoisotopic mass991.425537 Da
  • ChemSpider ID395815

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-(3-Mercaptopropionic acid)-oxytocin
1-{[(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol yl-L-leucylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol yl-L-leucylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol yl-L-leucylglycinamide [French] [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-leucylglycinamide
113-78-0 [RN]
204-034-9 [EINECS]
2N9HM3X95F
deaminooxytocin
demoxitocina [Spanish] [INN]
More...

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

2685 [DBID]
ODA 914 [DBID]
  • Miscellaneous

    • Chemical Class:

      A heterodetic cyclic peptide that is the synthetic analog of the peptide hormone oxytocin where the free amino group in the half-cystine residue is replaced by hydrogen. The mechanism of action and ph armacological properties of demoxytocin and oxytocin are similar. The drug affects the permeability of the cell membrane, increasing the content of calcium ions in smooth muscle cells, thereby increas ing its contraction. It stimulates the contraction of smooth muscles of the uterus, as well as stimulating the contraction of myoepithelial cells of the mammary gland, and enhances the secretion of mi lk. ChEBI CHEBI:135900

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1518.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 243.1±3.0 kJ/mol
Flash Point: 872.3±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 250.6±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -3.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 424 Å2
Polarizability: 99.3±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 785.2±3.0 cm3

Click to predict properties on the Chemicalize site


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