ChemSpider 2D Image | (2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-({(3S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-Dihydroxy-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopent a[a]phenanthren-3-yl}oxy)-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol | C46H78O18

(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-({(3S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-Dihydroxy-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopent a[a]phenanthren-3-yl}oxy)-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC46H78O18
  • Average mass919.101 Da
  • Monoisotopic mass918.518799 Da
  • ChemSpider ID9426623

  • defined stereocentres - 24 of 25 defined stereocentres

More details:

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

(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-({(3S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-Dihydroxy-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopent a[a]phenanthren-3-yl}oxy)-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-({(3S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-Dihydroxy-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-12-hydroxy-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopent a[a]phenanthren-3-yl}oxy)-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-3-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-({(3S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-Dihydroxy-2,6,6-triméthyltétrahydro-2H-pyran-2-yl]-12-hydroxy-4,4,8,10,14-pentaméthylhexadécahydro-1H-cyclopent a[a]phénanthrén-3-yl}oxy)-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-3-yl]oxy}tétrahydro-2H-pyrane-3,4,5-triol [French] [ACD/IUPAC 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: 989.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.5±6.0 kJ/mol
Flash Point: 552.2±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 227.4±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.08
ACD/KOC (pH 5.5): 683.30
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.08
ACD/KOC (pH 7.4): 683.30
Polar Surface Area: 287 Å2
Polarizability: 90.1±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 651.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement