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ChemSpider 2D Image | Brasilinolide A | C57H98O24

Brasilinolide A

  • Molecular FormulaC57H98O24
  • Average mass1167.374 Da
  • Monoisotopic mass1166.644775 Da
  • ChemSpider ID23344857
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 26 of 26 defined stereocentres


More details:






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

3-({(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4S,5R,6S)-5-hydroxy-6-methyl-4-(pentanoyloxy)tetrahydro-2H-pyran-2-yl]oxy}-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl}oxy)-3-oxopropanoic acid
3-{[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-{(2S,3S,4R,5R,6R,7S)-7-[(2,6-Dideoxy-3-O-pentanoyl-α-L-lyxo-hexopyranosyl)oxy]-3,5-dihydroxy-4,6-dimethyl-2-octanyl}-3,9,20 ,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid [ACD/IUPAC Name]
3-{[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-{(2S,3S,4R,5R,6R,7S)-7-[(2,6-Didesoxy-3-O-pentanoyl-α-L-lyxo-hexopyranosyl)oxy]-3,5-dihydroxy-4,6-dimethyl-2-octanyl}-3,9,2 0,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy}-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-{[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-{(2S,3S,4R,5R,6R,7S)-7-[(2,6-didésoxy-3-O-pentanoyl-α-L-lyxo-hexopyranosyl)oxy]-3,5-dihydroxy-4,6-diméthyl-2-octanyl} -3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-diméthyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tétratriacont-17-én-5-yl]oxy}-3-oxopropanoïque [French] [ACD/IUPAC Name]
Brasilinolide A
,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0(10,12)]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid
3-{[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-{(2S,3S,4R,5R,6R,7S)-7-[(2,6-dideoxy-3-O-pentanoyl-α-L-lyxo-hexopyranosyl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1230.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 206.5±6.0 kJ/mol
Flash Point: 330.1±27.8 °C
Index of Refraction: 1.576
Molar Refractivity: 289.8±0.4 cm3
#H bond acceptors: 24
#H bond donors: 13
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 399 Å2
Polarizability: 114.9±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 875.8±5.0 cm3

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