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]
2685
2N9HM3X95F
deaminooxytocin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ODA 914 [DBID]

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

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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