Found 1 result

Search term: UGNCKDAAIXEDOE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-Acetoxy-6-cyclohexyl-3,5-dimethylhexyl]-6-{[(4R,6S)-4,6-dimethyloctanoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C35H56O14

(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-Acetoxy-6-cyclohexyl-3,5-dimethylhexyl]-6-{[(4R,6S)-4,6-dimethyloctanoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

  • Molecular FormulaC35H56O14
  • Average mass700.811 Da
  • Monoisotopic mass700.367004 Da
  • ChemSpider ID8592740

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-Acetoxy-6-cyclohexyl-3,5-dimethylhexyl]-6-{[(4R,6S)-4,6-dimethyloctanoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-Acetoxy-6-cyclohexyl-3,5-dimethylhexyl]-6-{[(4R,6S)-4,6-dimethyloctanoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
Acide (1R,3S,4S,5S,6R,7R)-1-[(4R,5R)-4-acétoxy-6-cyclohexyl-3,5-diméthylhexyl]-6-{[(4R,6S)-4,6-diméthyloctanoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique (non-preferred na me) [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 798.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.3±6.0 kJ/mol
Flash Point: 239.4±26.4 °C
Index of Refraction: 1.549
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 4
ACD/LogP: 11.42
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 3.79
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 6.55
ACD/KOC (pH 7.4): 3.11
Polar Surface Area: 223 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 543.7±5.0 cm3

Click to predict properties on the Chemicalize site


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