ChemSpider 2D Image | methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate | C39H53N5O7

methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate

  • Molecular FormulaC39H53N5O7
  • Average mass703.867 Da
  • Monoisotopic mass703.394470 Da
  • ChemSpider ID9356691

  • 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)-11-Benzyl-10-hydroxy-15,15-diméthyl-5-(2-méthyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,12-triazahexadécan-14-yl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,4S,5S,7S,10S)-1,10-bis(1,1-dimethylethyl)-5-hydroxy-2,9,12-trioxo-4-(phenylmethyl)-7-[[4-(2-pyridinyl)phenyl]methyl]-13-oxa-3,8,11-triazatetradec-1-yl]-, methyl ester [ACD/Index Name]
methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate
Methyl {(5S,8S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,12-triazahexadecan-14-yl}carbamate [ACD/IUPAC Name]
Methyl-{(5S,8S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,12-triazahexadecan-14-yl}carbamat [German] [ACD/IUPAC Name]
GGW

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

Density: 1.2±0.1 g/cm3
Boiling Point: 935.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.6±3.0 kJ/mol
Flash Point: 519.7±34.3 °C
Index of Refraction: 1.555
Molar Refractivity: 194.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3462.22
ACD/KOC (pH 5.5): 11437.97
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3946.84
ACD/KOC (pH 7.4): 13038.99
Polar Surface Area: 168 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 607.5±3.0 cm3

Click to predict properties on the Chemicalize site


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