ChemSpider 2D Image | Methyl (2E)-3-[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17- yl]acrylate | C29H46O9

Methyl (2E)-3-[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17- yl]acrylate

  • Molecular FormulaC29H46O9
  • Average mass538.670 Da
  • Monoisotopic mass538.314209 Da
  • ChemSpider ID31131265

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2E)-3-[(3S,5S,8R,9S,10S,13R,14R,17R)-14-Hydroxy-10,13-diméthyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}hexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]acry late de méthyle [French] [ACD/IUPAC Name]
Methyl (2E)-3-[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17- yl]acrylate [ACD/IUPAC Name]
Methyl-(2E)-3-[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexadecahydro-1H-cyclopenta[a]phenanthren-17- yl]acrylat [German] [ACD/IUPAC 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: 678.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 216.1±25.0 °C
Index of Refraction: 1.591
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.22
ACD/KOC (pH 5.5): 220.91
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.22
ACD/KOC (pH 7.4): 220.91
Polar Surface Area: 146 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 411.0±5.0 cm3

Click to predict properties on the Chemicalize site


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