ChemSpider 2D Image | 2-Methyl-2-propanyl [3-([4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butyl]{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]acetyl}am ino)propyl]carbamate | C34H59N3O9

2-Methyl-2-propanyl [3-([4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butyl]{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]acetyl}am ino)propyl]carbamate

  • Molecular FormulaC34H59N3O9
  • Average mass653.847 Da
  • Monoisotopic mass653.425110 Da
  • ChemSpider ID24666977

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[3-([4-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)butyl]{2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]acétyl}amino)propyl]carbama te de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [3-([4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butyl]{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]acetyl}am ino)propyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[3-([4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butyl]{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]acetyl}am ino)propyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[3-[[2-[(3R,5aS,6R,8aS,9R,10R,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]acetyl][4-[[(1,1-dimethylethoxy)carbonyl]amino]butyl]amino]propy l]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 734.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.2±32.9 °C
Index of Refraction: 1.530
Molar Refractivity: 173.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7377.37
ACD/KOC (pH 5.5): 20428.43
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7377.31
ACD/KOC (pH 7.4): 20428.25
Polar Surface Area: 134 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 560.9±5.0 cm3

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