ChemSpider 2D Image | 3-{[(1R,17E,30S,31R,32S)-14-{7-[(2,6-Dideoxy-3-O-pentanoyl-alpha-D-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-tri oxatricyclo[28.3.1.0~10,12~]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid | C57H98O24

3-{[(1R,17E,30S,31R,32S)-14-{7-[(2,6-Dideoxy-3-O-pentanoyl-α-D-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-tri oxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid

  • Molecular FormulaC57H98O24
  • Average mass1167.374 Da
  • Monoisotopic mass1166.644775 Da
  • ChemSpider ID78445702

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 26 defined stereocentres

More details:

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

3-{[(1R,17E,30S,31R,32S)-14-{7-[(2,6-Dideoxy-3-O-pentanoyl-α-D-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-tri oxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid [ACD/IUPAC Name]
3-{[(1R,17E,30S,31R,32S)-14-{7-[(2,6-Didesoxy-3-O-pentanoyl-α-D-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-tr ioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy}-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-{[(1R,17E,30S,31R,32S)-14-{7-[(2,6-didésoxy-3-O-pentanoyl-α-D-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

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

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

Click to predict properties on the Chemicalize site


Advertisement