ChemSpider 2D Image | Triamcinolone Benetonide | C35H42FNO8

Triamcinolone Benetonide

  • Molecular FormulaC35H42FNO8
  • Average mass623.708 Da
  • Monoisotopic mass623.289429 Da
  • ChemSpider ID56674

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(11b,16a)-21-[3-(Benzoylamino)-2-methyl-1-oxopropoxy]-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione
2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluor-5-hydroxy-4a,6a,8,8-tetramethyl-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-oxoethyl-3-( benzoylamino)-2-methylpropanoat [German] [ACD/IUPAC Name]
2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-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-oxoethyl 3- (benzoylamino)-2-methylpropanoate [ACD/IUPAC Name]
2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-Fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-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-oxoethyl 3-(benzoylamino)-2-methylpropanoate
250-427-3 [EINECS]
3-(Benzoylamino)-2-méthylpropanoate de 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-4a,6a,8,8-tétraméthyl-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]
31002-79-6 [RN]
9a-Fluoro-16a-hydroxyprednisolone 16a,17a-Acetonide 21-(b-Benzoylamino)isobutyrate
9-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione Cyclic16,17-Acetal with Acetone 21-Ester with N-Benzoyl-2-methyl-b-alanine
Propanoic acid, 3-(benzoylamino)-2-methyl-, 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-6bH-naphth[2',1':4,5]in deno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4027 [DBID]
9DXL8A82MI [DBID]
UNII:9DXL8A82MI [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 782.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 426.7±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 161.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1020.82
ACD/KOC (pH 5.5): 4959.15
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1020.82
ACD/KOC (pH 7.4): 4959.13
Polar Surface Area: 128 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 473.7±5.0 cm3

Click to predict properties on the Chemicalize site


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