ChemSpider 2D Image | 4-{(5R)-5-[(3aS,5aR,6aR,9aS,10aR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-5-oxo-2,3,3a,5,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]-2,2,5-trime thyl-1,3-dioxolan-4-yl}-2-methyl-2-butanyl acetate | C35H54O8

4-{(5R)-5-[(3aS,5aR,6aR,9aS,10aR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-5-oxo-2,3,3a,5,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]-2,2,5-trime thyl-1,3-dioxolan-4-yl}-2-methyl-2-butanyl acetate

  • Molecular FormulaC35H54O8
  • Average mass602.799 Da
  • Monoisotopic mass602.381897 Da
  • ChemSpider ID17470575

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

4-{(5R)-5-[(3aS,5aR,6aR,9aS,10aR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-5-oxo-2,3,3a,5,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]-2,2,5-trime thyl-1,3-dioxolan-4-yl}-2-methyl-2-butanyl acetate [ACD/IUPAC Name]
4-{(5R)-5-[(3aS,5aR,6aR,9aS,10aR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-5-oxo-2,3,3a,5,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]-2,2,5-trime thyl-1,3-dioxolan-4-yl}-2-methyl-2-butanyl-acetat [German] [ACD/IUPAC Name]
5H-Cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one, 1-[(4R)-5-[3-(acetyloxy)-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-3a-hydroxy-8,8, 10a,12a-tetramethyl-, (3aS,5aR,6aR,9aS,10aR,12aR)- [ACD/Index Name]
Acétate de 4-{(5R)-5-[(3aS,5aR,6aR,9aS,10aR,12aR)-3a-hydroxy-8,8,10a,12a-tétraméthyl-5-oxo-2,3,3a,5,5a,6,6a,9a,10,10a,10b,11,12,12a-tétradécahydro-1H-cyclopenta[7,8]phénanthro[2,3-d][1,3]dioxol-1-yl]- 2,2,5-triméthyl-1,3-dioxolan-4-yl}-2-méthyl-2-butanyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 194.5±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 161.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1875.25
ACD/KOC (pH 5.5): 7663.94
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1875.25
ACD/KOC (pH 7.4): 7663.94
Polar Surface Area: 101 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 507.3±5.0 cm3

Click to predict properties on the Chemicalize site


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