ChemSpider 2D Image | [(1S,2R,3S,4R,5S,6R)-2-Acetoxy-5-[(benzyloxy)methoxy]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-(2-oxoethyl)-7-oxabicyclo[4.1.0]hept-1-yl]methyl benzoate | C36H45NO12

[(1S,2R,3S,4R,5S,6R)-2-Acetoxy-5-[(benzyloxy)methoxy]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-(2-oxoethyl)-7-oxabicyclo[4.1.0]hept-1-yl]methyl benzoate

  • Molecular FormulaC36H45NO12
  • Average mass683.742 Da
  • Monoisotopic mass683.294189 Da
  • ChemSpider ID9494897

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1S,2R,3S,4R,5S,6R)-2-Acetoxy-5-[(benzyloxy)methoxy]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-(2-oxoethyl)-7-oxabicyclo[4.1.0]hept-1-yl]methyl benzoate [ACD/IUPAC Name]
[(1S,2R,3S,4R,5S,6R)-2-Acetoxy-5-[(benzyloxy)methoxy]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-(2-oxoethyl)-7-oxabicyclo[4.1.0]hept-1-yl]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [(1S,2R,3S,4R,5S,6R)-2-acétoxy-5-[(benzyloxy)méthoxy]-3-[(4S)-2,2-diméthyl-1,3-dioxolan-4-yl]-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-(2-oxoéthyl)-7-oxabicyclo[4.1.0]hept-1-yl]méth yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,2S,3R,4S,5R,6S)-5-(acetyloxy)-6-[(benzoyloxy)methyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-oxoethyl)-2-[(phenylmethoxy)methoxy]-7-oxabicyclo[4.1.0]hept-3-yl]-, 1,1-dimethy lethyl ester [ACD/Index 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: 735.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.6±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 174.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10742.49
ACD/KOC (pH 5.5): 26733.29
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10732.33
ACD/KOC (pH 7.4): 26708.01
Polar Surface Area: 157 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 529.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement