ChemSpider 2D Image | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-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-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | C41H70O14

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-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-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC41H70O14
  • Average mass786.986 Da
  • Monoisotopic mass786.476563 Da
  • ChemSpider ID9437865

  • defined stereocentres - 20 of 21 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-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-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-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-dihydroxytetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-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-dihydroxytétrahydro-2H-pyran-3-yl]oxy}-6-(hydroxyméthyl)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: 877.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.9±6.0 kJ/mol
Flash Point: 484.6±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 199.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.10
ACD/KOC (pH 5.5): 369.01
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.10
ACD/KOC (pH 7.4): 369.01
Polar Surface Area: 228 Å2
Polarizability: 79.2±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 581.6±5.0 cm3

Click to predict properties on the Chemicalize site


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