ChemSpider 2D Image | Methyl [(5S,8S,10S,11S,14S)-8-benzyl-10-hydroxy-11-[4-(4-isoquinolinyl)benzyl]-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate | C43H55N5O7

Methyl [(5S,8S,10S,11S,14S)-8-benzyl-10-hydroxy-11-[4-(4-isoquinolinyl)benzyl]-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate

  • Molecular FormulaC43H55N5O7
  • Average mass753.926 Da
  • Monoisotopic mass753.410156 Da
  • ChemSpider ID26636714
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(5S,8S,10S,11S,14S)-8-Benzyl-10-hydroxy-11-[4-(4-isoquinoléinyl)benzyl]-15,15-diméthyl-5-(2-méthyl-2-propanyl)-3,6,13-trioxo-2-oxa-4,7,12-triazahexadécan-14-yl]carbamate de méthyle (non-preferred nam e) [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,4S,5S,7S,10S)-1,10-bis(1,1-dimethylethyl)-5-hydroxy-4-[[4-(4-isoquinolinyl)phenyl]methyl]-2,9,12-trioxo-7-(phenylmethyl)-13-oxa-3,8,11-triazatetradec-1-yl]-, methyl ester [ACD/Index Name]
Methyl [(5S,8S,10S,11S,14S)-8-benzyl-10-hydroxy-11-[4-(4-isoquinolinyl)benzyl]-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate [ACD/IUPAC Name]
Methyl-[(5S,8S,10S,11S,14S)-8-benzyl-10-hydroxy-11-[4-(4-isochinolinyl)benzyl]-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-2-oxa-4,7,12-triazahexadecan-14-yl]carbamat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 986.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.7±3.0 kJ/mol
Flash Point: 550.6±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 212.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 18586.57
ACD/KOC (pH 5.5): 36732.83
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24017.19
ACD/KOC (pH 7.4): 47465.47
Polar Surface Area: 168 Å2
Polarizability: 84.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 641.7±3.0 cm3

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