ChemSpider 2D Image | 2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-1-methyl-4-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl]oxy}carbonyl)-3-pheny lcyclobutanecarboxylic acid | C35H46N2O9

2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-1-methyl-4-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl]oxy}carbonyl)-3-pheny lcyclobutanecarboxylic acid

  • Molecular FormulaC35H46N2O9
  • Average mass638.748 Da
  • Monoisotopic mass638.320313 Da
  • ChemSpider ID35518196

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 12 defined stereocentres

More details:

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

1,2,3-Cyclobutanetricarboxylic acid, 2-methyl-4-phenyl-, 1-[(1S,3R,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl] 3-[(1S,3S,5R,6R)-8-methyl-6-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-8-azabicyc lo[3.2.1]oct-3-yl] ester [ACD/Index Name]
2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-1-methyl-4-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl]oxy}carbonyl)-3-pheny lcyclobutancarbonsäure [German] [ACD/IUPAC Name]
2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-1-methyl-4-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl]oxy}carbonyl)-3-pheny lcyclobutanecarboxylic acid [ACD/IUPAC Name]
Acide 2-({[(1S,3R,5R,6R)-3-hydroxy-8-méthyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-1-méthyl-4-({[(1S,3S,5R,6R)-8-méthyl-6-{[(2Z)-2-méthyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl]oxy}carbonyl)-3 -phénylcyclobutanecarboxylique [French] [ACD/IUPAC Name]
Grahamine C, (rel)-
rel-1-methyl-2-{[(3α-hydroxytropo-6β-yl)oxy]carbonyl}-4-{[((6β-angeloyloxy)-3α-yl)oxy]carbonyl}-3-phenylcyclobutanecarboxylic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.3±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 166.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.07
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 143 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 479.8±5.0 cm3

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