ChemSpider 2D Image | 2-(Cyclohexylcarbonyl)-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-10-yl [(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]acetate | C36H48N2O8

2-(Cyclohexylcarbonyl)-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-10-yl [(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]acetate

  • Molecular FormulaC36H48N2O8
  • Average mass636.775 Da
  • Monoisotopic mass636.341064 Da
  • ChemSpider ID28492638

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

[(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]acétate de 2-(cyclohexylcarbonyl)-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoq uinoléin-10-yle [French] [ACD/IUPAC Name]
2-(Cyclohexylcarbonyl)-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isochinolin-10-yl-[(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]acetat [German] [ACD/IUPAC Name]
2-(Cyclohexylcarbonyl)-4-oxo-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-10-yl [(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]acetate [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-acetic acid, decahydro-3,6,9-trimethyl-, 2-(cyclohexylcarbonyl)-1,3,4,6,7,11b-hexahydro-4-oxo-2H-pyrazino[2,1-a]isoquinolin-10-yl ester, (3R,5aS,6R,8a S,9R,10R,12R,12aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 768.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 418.6±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4070.21
ACD/KOC (pH 5.5): 13346.19
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4070.21
ACD/KOC (pH 7.4): 13346.19
Polar Surface Area: 104 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 483.4±5.0 cm3

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