ChemSpider 2D Image | (5R,7R,8R,9R,10S,11R,13S,17S)-17-{(2S,3R,5S)-5-[(2R)-2-Butanyl]-2-hydroxytetrahydro-3-furanyl}-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenan thren-7-yl acetate | C32H48O6

(5R,7R,8R,9R,10S,11R,13S,17S)-17-{(2S,3R,5S)-5-[(2R)-2-Butanyl]-2-hydroxytetrahydro-3-furanyl}-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenan thren-7-yl acetate

  • Molecular FormulaC32H48O6
  • Average mass528.720 Da
  • Monoisotopic mass528.345093 Da
  • ChemSpider ID114869

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(5R,7R,8R,9R,10S,11R,13S,17S)-17-{(2S,3R,5S)-5-[(2R)-2-Butanyl]-2-hydroxytetrahydro-3-furanyl}-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenan thren-7-yl acetate [ACD/IUPAC Name]
(5R,7R,8R,9R,10S,11R,13S,17S)-17-{(2S,3R,5S)-5-[(2R)-2-Butanyl]-2-hydroxytetrahydro-3-furanyl}-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenan thren-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (5R,7R,8R,9R,10S,11R,13S,17S)-17-{(2S,3R,5S)-5-[(2R)-2-butanyl]-2-hydroxytétrahydro-3-furanyl}-11-hydroxy-4,4,8,10,13-pentaméthyl-3-oxo-4,5,6,7,8,9,10,11,12,13,16,17-dodécahydro-3H-cyclopen ta[a]phénanthrén-7-yle [French] [ACD/IUPAC Name]
106807-35-6 [RN]
20,22-Dihydroazadirachtol
Naheedin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 192.4±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1105.78
ACD/KOC (pH 5.5): 5251.17
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1105.77
ACD/KOC (pH 7.4): 5251.16
Polar Surface Area: 93 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 451.3±5.0 cm3

Click to predict properties on the Chemicalize site


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