ChemSpider 2D Image | 1-({(4S,7S,10S,16R,19S)-19-Amino-7-(2-amino-2-oxoethyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbony l)-D-prolyl-D-leucylglycinamide | C42H65N11O12S2

1-({(4S,7S,10S,16R,19S)-19-Amino-7-(2-amino-2-oxoethyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbony l)-D-prolyl-D-leucylglycinamide

  • Molecular FormulaC42H65N11O12S2
  • Average mass980.162 Da
  • Monoisotopic mass979.425537 Da
  • ChemSpider ID107562133

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

1-({(4S,7S,10S,16R,19S)-19-Amino-7-(2-amino-2-oxoethyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbony l)-D-prolyl-D-leucylglycinamid [German] [ACD/IUPAC Name]
1-({(4S,7S,10S,16R,19S)-19-Amino-7-(2-amino-2-oxoethyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbony l)-D-prolyl-D-leucylglycinamide [ACD/IUPAC Name]
1-({(4S,7S,10S,16R,19S)-19-Amino-7-(2-amino-2-oxoéthyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1S)-1-hydroxyéthyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbony l)-D-prolyl-D-leucylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4S,7S,10S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-[(1S)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1R)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaa zacycloeicos-4-yl]carbonyl]-D-prolyl-D-leucyl- [ACD/Index Name]
26995-91-5 [RN]
Oxytocin, 4-L-threonine-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1474.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 237.0±3.0 kJ/mol
Flash Point: 845.3±34.3 °C
Index of Refraction: 1.555
Molar Refractivity: 247.3±0.3 cm3
#H bond acceptors: 23
#H bond donors: 15
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -3.57
ACD/LogD (pH 5.5): -4.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 427 Å2
Polarizability: 98.1±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 771.0±3.0 cm3

Click to predict properties on the Chemicalize site


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