ChemSpider 2D Image | roquefortine H | C29H35N5O3

roquefortine H

  • Molecular FormulaC29H35N5O3
  • Average mass501.620 Da
  • Monoisotopic mass501.273987 Da
  • ChemSpider ID27024819
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3E,5aS,10bR,11aS)-5a-Methyl-10b-(2-methyl-3-buten-2-yl)-3-{[1-(2-methyl-4-oxo-2-pentanyl)-1H-imidazol-4-yl]methylen}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-1,4(3H,5aH)-dion [German] [ACD/IUPAC Name]
(3E,5aS,10bR,11aS)-5a-Methyl-10b-(2-methyl-3-buten-2-yl)-3-{[1-(2-methyl-4-oxo-2-pentanyl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-di one [ACD/IUPAC Name]
(3E,5aS,10bR,11aS)-5a-Méthyl-10b-(2-méthyl-3-butén-2-yl)-3-{[1-(2-méthyl-4-oxo-2-pentanyl)-1H-imidazol-4-yl]méthylène}-6,10b,11,11a-tétrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-di one [French] [ACD/IUPAC Name]
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 3-[[1-(1,1-dimethyl-3-oxobutyl)-1H-imidazol-4-yl]methylene]-10b-(1,1-dimethyl-2-propen-1-yl)-6,10b,11,11a-tetrahydro-5a-methyl-, (3E,5aS,1 0bR,11aS)- [ACD/Index Name]
roquefortine H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 779.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 425.4±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 143.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 71.97
ACD/KOC (pH 5.5): 723.36
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.98
ACD/KOC (pH 7.4): 793.74
Polar Surface Area: 96 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 399.2±7.0 cm3

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