ChemSpider 2D Image | (3S,4E)-4-{2-[(1S,2S,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}-5-oxotetrahydrofuran-3-yl N-(tert-butoxycarbonyl)glycinate | C27H41NO9

(3S,4E)-4-{2-[(1S,2S,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}-5-oxotetrahydrofuran-3-yl N-(tert-butoxycarbonyl)glycinate

  • Molecular FormulaC27H41NO9
  • Average mass523.616 Da
  • Monoisotopic mass523.278137 Da
  • ChemSpider ID23249781

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,4E)-4-{2-[(1S,2S,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethyliden}-5-oxotetrahydro-3-furanyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl }glycinat [German] [ACD/IUPAC Name]
(3S,4E)-4-{2-[(1S,2S,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}-5-oxotetrahydro-3-furanyl N-{[(2-methyl-2-propanyl)oxy]carbony l}glycinate [ACD/IUPAC Name]
(3S,4E)-4-{2-[(1S,2S,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}-5-oxotetrahydrofuran-3-yl N-(tert-butoxycarbonyl)glycinate
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, (3S,4E)-tetrahydro-4-[2-[(1S,2S,4aS,5R,6R,8aR)-octahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-5-oxo- 3-furanyl ester [ACD/Index Name]
glycine, N-[(1,1-dimethylethoxy)carbonyl]-, (3S,4E)-tetrahydro-4-[2-[(1S,2S,4aS,5R,6R,8aR)-octahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-5-oxo-3-furanyl ester
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycinate de (3S,4E)-4-{2-[(1S,2S,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxyméthyl)-5,8a-diméthyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]éthylidène}-5-oxotétrah ydro-3-furanyle [French] [ACD/IUPAC Name]
(3S,4E)-4-{2-[(1S,2S,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl]ethylidene}-5-oxooxolan-3-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
Andrographolide analogue

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 378.1±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.42
ACD/KOC (pH 5.5): 301.50
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.41
ACD/KOC (pH 7.4): 301.39
Polar Surface Area: 144 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 409.5±5.0 cm3

Click to predict properties on the Chemicalize site


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