ChemSpider 2D Image | triamcinolone hexacetonide | C30H41FO7

triamcinolone hexacetonide

  • Molecular FormulaC30H41FO7
  • Average mass532.641 Da
  • Monoisotopic mass532.283630 Da
  • ChemSpider ID20516
  • defined stereocentres - 8 of 8 defined stereocentres


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Featured data source



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

(11b,16a)-21-(3,3-Dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione
1907
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-3,3 -dimethylbutanoat [German] [ACD/IUPAC Name]
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-3,3-dimethylbutanoat [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, 3-dimethylbutanoate [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 3,3-dimethylbutanoate
21-(3,3-Dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione
21-(3,3-Dimethylbutyryloxy)-9a-fluoro-11b-hydroxy-16a,17a-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione
21-tert-Butylacetate-9a-fluoro-11b-hydroxy-16a,17a-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione
227-031-4 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 34433 [DBID]
BRN 1413888 [DBID]
C08185 [DBID]
D00985 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.3±6.0 kJ/mol
Flash Point: 328.5±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 137.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2360.17
ACD/KOC (pH 5.5): 9035.43
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2360.17
ACD/KOC (pH 7.4): 9035.42
Polar Surface Area: 99 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 427.3±5.0 cm3

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