ChemSpider 2D Image | (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1H-imidazol-5-yl)-4-(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (non-preferred na
me) | C28H34N2O11

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1H-imidazol-5-yl)-4-(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (non-preferred na me)

  • Molecular FormulaC28H34N2O11
  • Average mass574.576 Da
  • Monoisotopic mass574.216248 Da
  • ChemSpider ID8523555
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl]-4,6,7-trihydroxy-3-(1H-imidazol-5-yl)-4-(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octan-5-carbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1H-imidazol-5-yl)-4-(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (non-preferred na me) [ACD/IUPAC Name]
Acide (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-4,6,7-trihydroxy-3-(1H-imidazol-5-yl)-4-(méthoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 818.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 448.7±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 399.0±3.0 cm3

Click to predict properties on the Chemicalize site






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