ChemSpider 2D Image | 2-Methyl-2-propanyl {1-oxo-1-[(2S)-2-{[(6aR,7aS,11aR,12aR)-3,6,6-trimethyl-6a,7a,10,11,11a,12a-hexahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-9(8H)-yl]carbonyl}-1-pyrrolidinyl]-2-propanyl}car bamate | C31H45N3O6

2-Methyl-2-propanyl {1-oxo-1-[(2S)-2-{[(6aR,7aS,11aR,12aR)-3,6,6-trimethyl-6a,7a,10,11,11a,12a-hexahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-9(8H)-yl]carbonyl}-1-pyrrolidinyl]-2-propanyl}car bamate

  • Molecular FormulaC31H45N3O6
  • Average mass555.706 Da
  • Monoisotopic mass555.330811 Da
  • ChemSpider ID60574590

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

{1-Oxo-1-[(2S)-2-{[(6aR,7aS,11aR,12aR)-3,6,6-triméthyl-6a,7a,10,11,11a,12a-hexahydro-6H,7H-chroméno[3',4':5,6]pyrano[3,2-c]pyridin-9(8H)-yl]carbonyl}-1-pyrrolidinyl]-2-propanyl}carbamate de 2-méthyl-2 -propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {1-oxo-1-[(2S)-2-{[(6aR,7aS,11aR,12aR)-3,6,6-trimethyl-6a,7a,10,11,11a,12a-hexahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-9(8H)-yl]carbonyl}-1-pyrrolidinyl]-2-propanyl}car bamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{1-oxo-1-[(2S)-2-{[(6aR,7aS,11aR,12aR)-3,6,6-trimethyl-6a,7a,10,11,11a,12a-hexahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-9(8H)-yl]carbonyl}-1-pyrrolidinyl]-2-propanyl}car bamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(2S)-2-[[(6aR,7aS,11aR,12aR)-6a,7a,10,11,11a,12a-hexahydro-3,6,6-trimethyl-6H,7H-[1]benzopyrano[3',4':5,6]pyrano[3,2-c]pyridin-9(8H)-yl]carbonyl]-1-pyrrolidinyl]-1-methyl-2-oxoeth yl]-, 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: 717.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.540
Molar Refractivity: 150.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2878.21
ACD/KOC (pH 5.5): 10414.40
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2877.95
ACD/KOC (pH 7.4): 10413.47
Polar Surface Area: 97 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 478.1±3.0 cm3

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