ChemSpider 2D Image | mandelalide J | C47H72O16

mandelalide J

  • Molecular FormulaC47H72O16
  • Average mass893.065 Da
  • Monoisotopic mass892.482056 Da
  • ChemSpider ID62285705
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres


More details:






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

(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-9-Acetoxy-23-[(3,4-di-O-butyryl-6-deoxy-2-O-methyl-α-L-talopyranosyl)oxy]-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.11 0,13]heptacosa-15,17-dien-3-yl butanoate [ACD/IUPAC Name]
(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-9-Acetoxy-23-[(3,4-di-O-butyryl-6-desoxy-2-O-methyl-α-L-talopyranosyl)oxy]-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.1 10,13]heptacosa-15,17-dien-3-yl-butanoat [German] [ACD/IUPAC Name]
Butanoate de (1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-9-acétoxy-23-[(3,4-di-O-butyryl-6-désoxy-2-O-méthyl-α-L-talopyranosyl)oxy]-4-hydroxy-12,19-diméthyl-5-oxo-6,25,26-trioxatétracyclo[19. 3.1.14,7.110,13]heptacosa-15,17-dién-3-yle [French] [ACD/IUPAC Name]
Butanoic acid, (1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-9-(acetyloxy)-23-[[6-deoxy-2-O-methyl-3,4-bis-O-(1-oxobutyl)-α-L-talopyranosyl]oxy]-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatet racyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl ester [ACD/Index Name]
mandelalide J

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

Density: 1.2±0.1 g/cm3
Boiling Point: 867.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.2±6.0 kJ/mol
Flash Point: 240.9±27.8 °C
Index of Refraction: 1.535
Molar Refractivity: 228.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39297.04
ACD/KOC (pH 5.5): 67643.48
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39295.58
ACD/KOC (pH 7.4): 67640.95
Polar Surface Area: 198 Å2
Polarizability: 90.6±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 734.0±5.0 cm3

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