ChemSpider 2D Image | 3-[(4-Oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}butanoyl)oxy]-2-{[(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trime thyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}butanoyl)oxy]methyl}propanoic acid | C42H60O18

3-[(4-Oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)oxy]-2-{[(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trime thyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)oxy]methyl}propanoic acid

  • Molecular FormulaC42H60O18
  • Average mass852.915 Da
  • Monoisotopic mass852.377991 Da
  • ChemSpider ID30843464

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

3-[(4-Oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)oxy]-2-{[(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trime 
thyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)oxy]methyl}propanoic acid [ACD/IUPAC Name]
3-[(4-Oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)oxy]-2-{[(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trime 
thyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)oxy]methyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-[(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}butanoyl)oxy]-2-{[(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9 -triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}butanoyl)oxy]méthyl}propanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 4,4'-(2-carboxy-1,3-propanediyl) 1,1'-bis[(3S,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 854.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 134.8±6.0 kJ/mol
Flash Point: 248.7±27.8 °C
Index of Refraction: 1.565
Molar Refractivity: 203.0±0.4 cm3
#H bond acceptors: 18
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 138.05
ACD/KOC (pH 5.5): 274.49
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 5.90
ACD/KOC (pH 7.4): 11.73
Polar Surface Area: 216 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 622.8±5.0 cm3

Click to predict properties on the Chemicalize site


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