ChemSpider 2D Image | 2-{(4aS,6aS,6bS,10aS,10bS)-8-[4-(Dimethylamino)phenyl]-4b-fluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl}-2-o
xoethyl 3-(benzoylamino)-2-methylpropanoate | C41H47FN2O8

2-{(4aS,6aS,6bS,10aS,10bS)-8-[4-(Dimethylamino)phenyl]-4b-fluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl}-2-o xoethyl 3-(benzoylamino)-2-methylpropanoate

  • Molecular FormulaC41H47FN2O8
  • Average mass714.819 Da
  • Monoisotopic mass714.331665 Da
  • ChemSpider ID2303233
  • defined stereocentres - 5 of 10 defined stereocentres


More details:






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

2-{(4aS,6aS,6bS,10aS,10bS)-8-[4-(Dimethylamino)phenyl]-4b-fluor-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl}-2-ox oethyl-3-(benzoylamino)-2-methylpropanoat [German] [ACD/IUPAC Name]
2-{(4aS,6aS,6bS,10aS,10bS)-8-[4-(Dimethylamino)phenyl]-4b-fluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl}-2-o xoethyl 3-(benzoylamino)-2-methylpropanoate [ACD/IUPAC Name]
3-(Benzoylamino)-2-méthylpropanoate de 2-{(4aS,6aS,6bS,10aS,10bS)-8-[4-(diméthylamino)phényl]-4b-fluoro-5-hydroxy-4a,6a-diméthyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodécahydro-6bH-naphto[2',1':4 ,5]indéno[1,2-d][1,3]dioxol-6b-yl}-2-oxoéthyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-(benzoylamino)-2-methyl-, 2-[(4aS,6aS,6bS,10aS,10bS)-8-[4-(dimethylamino)phenyl]-4b-fluoro-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-4a,6a-dimethyl-2-oxo-6bH-naphth[2' ,1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl ester [ACD/Index Name]
16-α,17-α-(p-Dimethylaminobenzyliden)triamcinolone 21-(β-benzoylamino)isobutyrate
51241-99-7 [RN]
Pregna-1,4-diene-3,20-dione, 21-(3-(benzoylamino)-2-methyl-1-oxopropoxy)-16,17-(((4-(dimethylamino)phenyl)methylene)bis(oxy))-9-fluoro-11-hydroxy-
TBI-PAB

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 877.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.6±3.0 kJ/mol
Flash Point: 484.4±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 189.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 7903.53
ACD/KOC (pH 5.5): 20812.86
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8791.45
ACD/KOC (pH 7.4): 23151.07
Polar Surface Area: 131 Å2
Polarizability: 75.3±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 537.5±5.0 cm3

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