ChemSpider 2D Image | 7-Oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}heptyl (4aS,11bR)-4a-hydroxy-9a,11b-dimethyl-9-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a -b]oxirene-3-carboxylate | C38H54O13

7-Oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}heptyl (4aS,11bR)-4a-hydroxy-9a,11b-dimethyl-9-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a -b]oxirene-3-carboxylate

  • Molecular FormulaC38H54O13
  • Average mass718.828 Da
  • Monoisotopic mass718.356445 Da
  • ChemSpider ID4884920

  • defined stereocentres - 7 of 14 defined stereocentres

More details:

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

(4aS,11bR)-4a-Hydroxy-9a,11b-diméthyl-9-(2-oxo-2H-pyran-5-yl)hexadécahydronaphto[1',2':6,7]indéno[1,7a-b]oxirène-3-carboxylate de 7-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydr o-2H-pyran-2-yl]oxy}heptyle [French] [ACD/IUPAC Name]
7-Oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}heptyl (4aS,11bR)-4a-hydroxy-9a,11b-dimethyl-9-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a -b]oxirene-3-carboxylate [ACD/IUPAC Name]
7-Oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}heptyl-(4aS,11bR)-4a-hydroxy-9a,11b-dimethyl-9-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a -b]oxiren-3-carboxylat [German] [ACD/IUPAC Name]
Marinobufagin 3-suberoyl-L-glutamine ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 851.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.7±6.0 kJ/mol
Flash Point: 259.0±27.8 °C
Index of Refraction: 1.613
Molar Refractivity: 179.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.30
ACD/KOC (pH 5.5): 399.97
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.30
ACD/KOC (pH 7.4): 399.96
Polar Surface Area: 202 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 516.5±5.0 cm3

Click to predict properties on the Chemicalize site


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