ChemSpider 2D Image | (3aS,5R,6R,7R,7aS)-6-[(2E)-4-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}oxy)-3,7-dimethyl-2,6-octadien-1-yl]-5-{(1E)-2,6-dimethyl-3-[(3 ,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-1,5-heptadien-1-yl}-6-hydroxy-3a,7-dimethyloctahydro-4H-inden-4-one | C48H78O16

(3aS,5R,6R,7R,7aS)-6-[(2E)-4-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}oxy)-3,7-dimethyl-2,6-octadien-1-yl]-5-{(1E)-2,6-dimethyl-3-[(3 ,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-1,5-heptadien-1-yl}-6-hydroxy-3a,7-dimethyloctahydro-4H-inden-4-one

  • Molecular FormulaC48H78O16
  • Average mass911.123 Da
  • Monoisotopic mass910.528992 Da
  • ChemSpider ID17209370

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 22 defined stereocentres

More details:

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

(3aS,5R,6R,7R,7aS)-6-[(2E)-4-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}oxy)-3,7-dimethyl-2,6-octadien-1-yl]-5-{(1E)-2,6-dimethyl-3-[(3 ,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-1,5-heptadien-1-yl}-6-hydroxy-3a,7-dimethyloctahydro-4H-inden-4-on [German] [ACD/IUPAC Name]
(3aS,5R,6R,7R,7aS)-6-[(2E)-4-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}oxy)-3,7-dimethyl-2,6-octadien-1-yl]-5-{(1E)-2,6-dimethyl-3-[(3 ,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-1,5-heptadien-1-yl}-6-hydroxy-3a,7-dimethyloctahydro-4H-inden-4-one [ACD/IUPAC Name]
(3aS,5R,6R,7R,7aS)-6-[(2E)-4-({3,4-Dihydroxy-6-méthyl-5-[(3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl)oxy]tétrahydro-2H-pyran-2-yl}oxy)-3,7-diméthyl-2,6-octadién-1-yl]-5-{(1E)-2,6-diméthyl-3-[(3 ,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl)oxy]-1,5-heptadién-1-yl}-6-hydroxy-3a,7-diméthyloctahydro-4H-indén-4-one [French] [ACD/IUPAC Name]
xestovanin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 960.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.5±6.0 kJ/mol
Flash Point: 269.2±27.8 °C
Index of Refraction: 1.585
Molar Refractivity: 236.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2956.68
ACD/KOC (pH 5.5): 10610.09
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2956.67
ACD/KOC (pH 7.4): 10610.06
Polar Surface Area: 255 Å2
Polarizability: 93.9±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 706.4±5.0 cm3

Click to predict properties on the Chemicalize site


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