ChemSpider 2D Image | 3-({(7S)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-Heptamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (non-preferred name) | C42H70O9

3-({(7S)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-Heptamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (non-preferred name)

  • Molecular FormulaC42H70O9
  • Average mass719.000 Da
  • Monoisotopic mass718.502014 Da
  • ChemSpider ID78445030

  • defined stereocentres - 6 of 19 defined stereocentres

More details:

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

3-({(7S)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-Heptamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-on (non-preferred n ame) [German] [ACD/IUPAC Name]
3-({(7S)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-Heptamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl}oxy)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (non-preferred name) [ACD/IUPAC Name]
3-({(7S)-7-[(5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-Heptaméthylicosahydro-1H-cyclopenta[a]chrysén-3-yl]-2,3,4-trihydroxyoctyl}oxy)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one (non-preferred name) [French] [ACD/IUPAC Name]
35‐O‐β– 3,5‐anhydrogalacturonopyranosylbacteriohopanetetrol 2β‐methyl

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

Density: 1.2±0.1 g/cm3
Boiling Point: 826.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.7±6.0 kJ/mol
Flash Point: 242.6±27.8 °C
Index of Refraction: 1.572
Molar Refractivity: 195.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 10.91
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 279055.53
ACD/KOC (pH 5.5): 275169.00
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 279046.34
ACD/KOC (pH 7.4): 275159.94
Polar Surface Area: 146 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 592.3±5.0 cm3

Click to predict properties on the Chemicalize site


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