ChemSpider 2D Image | {(4aS,5R,6S,8aR)-5-[(3E)-5-(6-Amino-9-methyl-8,9-dihydro-7H-purin-7-yl)-3-methyl-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methyl 4-bromo-1H-pyrrole-2-carboxylate | C31H43BrN6O2

{(4aS,5R,6S,8aR)-5-[(3E)-5-(6-Amino-9-methyl-8,9-dihydro-7H-purin-7-yl)-3-methyl-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methyl 4-bromo-1H-pyrrole-2-carboxylate

  • Molecular FormulaC31H43BrN6O2
  • Average mass611.616 Da
  • Monoisotopic mass610.263062 Da
  • ChemSpider ID5022887

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{(4aS,5R,6S,8aR)-5-[(3E)-5-(6-Amino-9-methyl-8,9-dihydro-7H-purin-7-yl)-3-methyl-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methyl 4-bromo-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
{(4aS,5R,6S,8aR)-5-[(3E)-5-(6-Amino-9-methyl-8,9-dihydro-7H-purin-7-yl)-3-methyl-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}methyl-4-brom-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, 4-bromo-, [(4aS,5R,6S,8aR)-5-[(3E)-5-(6-amino-8,9-dihydro-9-methyl-7H-purin-7-yl)-3-methyl-3-penten-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-1-naphthalenyl]meth yl ester [ACD/Index Name]
4-Bromo-1H-pyrrole-2-carboxylate de {(4aS,5R,6S,8aR)-5-[(3E)-5-(6-amino-9-méthyl-8,9-dihydro-7H-purin-7-yl)-3-méthyl-3-pentén-1-yl]-5,6,8a-triméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl}méthyle [French] [ACD/IUPAC 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: 734.4±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: 398.0±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 163.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 6.96
ACD/BCF (pH 5.5): 75916.35
ACD/KOC (pH 5.5): 66632.43
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 397303.19
ACD/KOC (pH 7.4): 348716.41
Polar Surface Area: 100 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 483.1±3.0 cm3

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