ChemSpider 2D Image | 1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamide | C45H63N13O12S2

1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamide

  • Molecular FormulaC45H63N13O12S2
  • Average mass1042.192 Da
  • Monoisotopic mass1041.416016 Da
  • ChemSpider ID30791771

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10S,13R,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazac ycloeicos-4-yl]carbonyl]-L-prolyl-L-ornithyl- [ACD/Index Name]
3397-23-7 [RN]
Ornipressin [INN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1616.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 262.5±3.0 kJ/mol
Flash Point: 931.3±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 263.7±0.3 cm3
#H bond acceptors: 25
#H bond donors: 18
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -5.66
ACD/LogD (pH 5.5): -9.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 476 Å2
Polarizability: 104.5±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 789.2±3.0 cm3

Click to predict properties on the Chemicalize site


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