ChemSpider 2D Image | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-2-{[(4aS,6aS,7S,10R,12aR)-10-hydroxy-8-isobutyl-8-methoxy-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-6-(hydrox ymethyl)tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | C39H66O14

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-2-{[(4aS,6aS,7S,10R,12aR)-10-hydroxy-8-isobutyl-8-methoxy-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-6-(hydrox ymethyl)tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC39H66O14
  • Average mass758.933 Da
  • Monoisotopic mass758.445251 Da
  • ChemSpider ID8051095

  • defined stereocentres - 15 of 22 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-2-{[(4aS,6aS,7S,10R,12aR)-10-hydroxy-8-isobutyl-8-methoxy-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-6-(hydrox ymethyl)tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-2-{[(4aS,6aS,7S,10R,12aR)-10-hydroxy-8-isobutyl-8-methoxy-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2-yl]oxy}-6-(hydrox ymethyl)tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-2-{[(4aS,6aS,7S,10R,12aR)-10-hydroxy-8-isobutyl-8-méthoxy-4a,6a,7-triméthyloctadécahydro-1H-naphto[2',1':4,5]indéno[2,1-b]furan-2-yl]oxy}-6-(hydroxy méthyl)tétrahydro-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: 872.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.1±6.0 kJ/mol
Flash Point: 481.4±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 190.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.02
ACD/KOC (pH 5.5): 318.27
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.02
ACD/KOC (pH 7.4): 318.27
Polar Surface Area: 217 Å2
Polarizability: 75.6±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 558.9±5.0 cm3

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