ChemSpider 2D Image | (2S,3R,4R,5S,6R)-2-({[(2R,3R,4S,5R,6R)-5-Hydroxy-6-({(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-4-methoxy-2-met hyltetrahydro-2H-pyran-3-yl]methoxy}methyl)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]methoxy}methyl)tetrahydro-2H-pyran-3,4,5-triol | C43H74O17

(2S,3R,4R,5S,6R)-2-({[(2R,3R,4S,5R,6R)-5-Hydroxy-6-({(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-4-methoxy-2-met hyltetrahydro-2H-pyran-3-yl]methoxy}methyl)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]methoxy}methyl)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC43H74O17
  • Average mass863.037 Da
  • Monoisotopic mass862.492615 Da
  • ChemSpider ID8163756

  • defined stereocentres - 23 of 24 defined stereocentres

More details:

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

(2S,3R,4R,5S,6R)-2-({[(2R,3R,4S,5R,6R)-5-Hydroxy-6-({(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-4-methoxy-2-met hyltetrahydro-2H-pyran-3-yl]methoxy}methyl)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]methoxy}methyl)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4R,5S,6R)-2-({[(2R,3R,4S,5R,6R)-5-Hydroxy-6-({(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}oxy)-4-methoxy-2-met hyltetrahydro-2H-pyran-3-yl]methoxy}methyl)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]methoxy}methyl)tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4R,5S,6R)-2-({[(2R,3R,4S,5R,6R)-5-Hydroxy-6-({(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-17-[(1R)-1-hydroxyéthyl]-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-3-yl}oxy)-4-méthoxy-2-mét hyltétrahydro-2H-pyran-3-yl]méthoxy}méthyl)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]méthoxy}méthyl)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: 974.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.0±6.0 kJ/mol
Flash Point: 543.4±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 214.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 95.31
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 95.31
Polar Surface Area: 267 Å2
Polarizability: 84.8±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 623.6±5.0 cm3

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