ChemSpider 2D Image | 6-Amino-7-{(2E)-5-[(1R,2S,4aR,8aS)-5-({[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy}methyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl}-9-methyl-8,9-dihydro-7H-purin- 7-ium | C31H44BrN6O2

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

  • Molecular FormulaC31H44BrN6O2
  • Average mass612.623 Da
  • Monoisotopic mass611.270386 Da
  • ChemSpider ID4943859

  • Charge - Charge

    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

6-Amino-7-{(2E)-5-[(1R,2S,4aR,8aS)-5-({[(4-brom-1H-pyrrol-2-yl)carbonyl]oxy}methyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]-3-methyl-2-penten-1-yl}-9-methyl-8,9-dihydro-7H-purin-7 -ium [German] [ACD/IUPAC Name]
6-Amino-7-{(2E)-5-[(1R,2S,4aR,8aS)-5-({[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy}méthyl)-1,2,4a-triméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]-3-méthyl-2-pentén-1-yl}-9-méthyl-8,9-dihydro-7H-purin-7 -ium [French] [ACD/IUPAC Name]
6-Amino-7-{(2E)-5-[(1R,2S,4aR,8aS)-5-({[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy}methyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl}-9-methyl-8,9-dihydro-7H-purin- 7-ium [ACD/IUPAC Name]
7H-Purinium, 6-amino-7-[(2E)-5-[(1R,2S,4aR,8aS)-5-[[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]methyl]-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a-trimethyl-1-naphthalenyl]-3-methyl-2-penten-1-yl]-8,9-dihydro-9-met hyl- [ACD/Index Name]
142808-37-5 [RN]
7H-Purinium, 6-amino-7-(5-(5-((((4-bromo-1H-pyrrol-2-yl)carbonyl)oxy)methyl)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a-trimethyl-1-naphthalenyl)-3-methyl-2-pentenyl)-9-methyl-, (1R-(1α(E),2β,4aα,8aα))-
agelasine G

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

Density:
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:
Molar Refractivity:
#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: 102 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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