ChemSpider 2D Image | (1Z,4S,4aR,5R,6aS,9aR)-11-Hydroxy-1-({[(2S)-1-hydroxy-3,3-dimethyl-2-butanyl]amino}methylene)-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochro men-5-yl acetate | C29H39NO9

(1Z,4S,4aR,5R,6aS,9aR)-11-Hydroxy-1-({[(2S)-1-hydroxy-3,3-dimethyl-2-butanyl]amino}methylene)-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochro men-5-yl acetate

  • Molecular FormulaC29H39NO9
  • Average mass545.621 Da
  • Monoisotopic mass545.262512 Da
  • ChemSpider ID9664464

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1Z,4S,4aR,5R,6aS,9aR)-11-Hydroxy-1-({[(2S)-1-hydroxy-3,3-dimethyl-2-butanyl]amino}methylen)-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochrom en-5-yl-acetat [German] [ACD/IUPAC Name]
(1Z,4S,4aR,5R,6aS,9aR)-11-Hydroxy-1-({[(2S)-1-hydroxy-3,3-dimethyl-2-butanyl]amino}methylene)-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochro men-5-yl acetate [ACD/IUPAC Name]
Acétate de (1Z,4S,4aR,5R,6aS,9aR)-11-hydroxy-1-({[(2S)-1-hydroxy-3,3-diméthyl-2-butanyl]amino}méthylène)-4-(méthoxyméthyl)-4a,6a-diméthyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodécahydroindéno[4, 5-h]isochromén-5-yle [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphtho[1,2-c]pyran-2,7,10(1H)-trione, 5-(acetyloxy)-4,4a,5,6,6a,8,9,9a-octahydro-11-hydroxy-1-[[[(1S)-1-(hydroxymethyl)-2,2-dimethylpropyl]amino]methylene]-4-(methoxymethyl)-4a,6a-dime thyl-, (1Z,4S,4aR,5R,6aS,9aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 692.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.0±6.0 kJ/mol
Flash Point: 372.4±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.88
ACD/KOC (pH 5.5): 151.69
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 65.75
Polar Surface Area: 148 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 418.1±5.0 cm3

Click to predict properties on the Chemicalize site


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