ChemSpider 2D Image | bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3S,4R,6aR,6bS,8aR,12S,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate | C42H66O16

bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3S,4R,6aR,6bS,8aR,12S,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID8947083

  • defined stereocentres - 17 of 20 defined stereocentres

More details:

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

(3S,4R,6aR,6bS,8aR,12S,14bR)-3,12-Dihydroxy-4,6a,6b,11,11,14b-hexaméthyl-2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a,14b-octadécahydro-4,8a(1H)-picènedicarboxylate de bis[(2S,3R,4S,5S,6R)-3,4,5-trihy droxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yle] [French] [ACD/IUPAC Name]
Bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-(3S,4R,6aR,6bS,8aR,12S,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a,1 4b-octadecahydro-4,8a(1H)-picendicarboxylat [German] [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: 908.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.9±6.0 kJ/mol
Flash Point: 265.8±27.8 °C
Index of Refraction: 1.630
Molar Refractivity: 204.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.72
ACD/KOC (pH 5.5): 1030.16
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.72
ACD/KOC (pH 7.4): 1030.15
Polar Surface Area: 273 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 574.1±5.0 cm3

Click to predict properties on the Chemicalize site


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