ChemSpider 2D Image | (2E)-4-{[(1S,3R,5R,6R)-6-({[2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-2-methyl-3-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oc t-3-yl]oxy}carbonyl)-4-phenylcyclobutyl]carbonyl}oxy)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-2-methyl-4-oxo-2-butenoic acid | C48H63N3O13

(2E)-4-{[(1S,3R,5R,6R)-6-({[2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-2-methyl-3-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oc t-3-yl]oxy}carbonyl)-4-phenylcyclobutyl]carbonyl}oxy)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-2-methyl-4-oxo-2-butenoic acid

  • Molecular FormulaC48H63N3O13
  • Average mass890.026 Da
  • Monoisotopic mass889.436096 Da
  • ChemSpider ID35518198

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 16 defined stereocentres

More details:

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

(2E)-4-{[(1S,3R,5R,6R)-6-({[2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-2-methyl-3-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oc t-3-yl]oxy}carbonyl)-4-phenylcyclobutyl]carbonyl}oxy)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-2-methyl-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[(1S,3R,5R,6R)-6-({[2-({[(1S,3R,5R,6R)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-2-methyl-3-({[(1S,3S,5R,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oc t-3-yl]oxy}carbonyl)-4-phenylcyclobutyl]carbonyl}oxy)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-2-methyl-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
1,2,3-Cyclobutanetricarboxylic acid, 2-methyl-4-phenyl-, 1-[(1S,3R,5R,6R)-3-[[(2E)-3-carboxy-1-oxo-2-buten-1-yl]oxy]-8-methyl-8-azabicyclo[3.2.1]oct-6-yl] 2-[(1S,3R,5R,6R)-3-hydroxy-8-methyl-8-azabicy clo[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-azabicyclo[3.2.1]oct-3-yl] ester [ACD/Index Name]
Acide (2E)-4-{[(1S,3R,5R,6R)-6-({[2-({[(1S,3R,5R,6R)-3-hydroxy-8-méthyl-8-azabicyclo[3.2.1]oct-6-yl]oxy}carbonyl)-2-méthyl-3-({[(1S,3S,5R,6R)-8-méthyl-6-{[(2Z)-2-méthyl-2-butenoyl]oxy}-8-azabicyclo[3. 2.1]oct-3-yl]oxy}carbonyl)-4-phénylcyclobutyl]carbonyl}oxy)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yl]oxy}-2-méthyl-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
Grahamine E, (rel)-1
rel-1-{[(3α-mesaconyloxytropo-6β-yl)oxy]carbonyl}-2-{[(3α-hydroxytropo-6β-yl)oxy]carbonyl}-2-methyl-3-{[((6β-angeloyloxy)-3α-yl)oxy]carbonyl}-4-phenylcyclobutanecarboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 230.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.79
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 199 Å2
Polarizability: 91.2±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 656.8±5.0 cm3

Click to predict properties on the Chemicalize site


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