ChemSpider 2D Image | [(1S,5R,6S,7R,8S,9S)-7-Acetoxy-9-[(benzyloxy)methoxy]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-oxabicyclo[3.3.1]non-3-en-8-yl]methyl benzoate | C36H45NO12

[(1S,5R,6S,7R,8S,9S)-7-Acetoxy-9-[(benzyloxy)methoxy]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-oxabicyclo[3.3.1]non-3-en-8-yl]methyl benzoate

  • Molecular FormulaC36H45NO12
  • Average mass683.742 Da
  • Monoisotopic mass683.294189 Da
  • ChemSpider ID9517850

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1S,5R,6S,7R,8S,9S)-7-Acetoxy-9-[(benzyloxy)methoxy]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-oxabicyclo[3.3.1]non-3-en-8-yl]methyl benzoate [ACD/IUPAC Name]
[(1S,5R,6S,7R,8S,9S)-7-Acetoxy-9-[(benzyloxy)methoxy]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-oxabicyclo[3.3.1]non-3-en-8-yl]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [(1S,5R,6S,7R,8S,9S)-7-acétoxy-9-[(benzyloxy)méthoxy]-6-[(4S)-2,2-diméthyl-1,3-dioxolan-4-yl]-8-hydroxy-5-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-2-oxabicyclo[3.3.1]non-3-én-8-yl]méthy le [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,5R,6S,7R,8S,9S)-7-(acetyloxy)-8-[(benzoyloxy)methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-9-[(phenylmethoxy)methoxy]-2-oxabicyclo[3.3.1]non-3-en-5-yl]-, 1,1-dimethyl ethyl 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: 762.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 415.0±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 175.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10362.12
ACD/KOC (pH 5.5): 26051.40
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10257.45
ACD/KOC (pH 7.4): 25788.24
Polar Surface Area: 157 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 523.5±5.0 cm3

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