ChemSpider 2D Image | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(1S)-1,4-Dihydroxy-2-butyn-1-yl]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl acetate | C35H54O4

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(1S)-1,4-Dihydroxy-2-butyn-1-yl]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl acetate

  • Molecular FormulaC35H54O4
  • Average mass538.801 Da
  • Monoisotopic mass538.402222 Da
  • ChemSpider ID26350496

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(1S)-1,4-Dihydroxy-2-butin-1-yl]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl-acetat [German] [ACD/IUPAC Name]
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(1S)-1,4-Dihydroxy-2-butyn-1-yl]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl acetate [ACD/IUPAC Name]
Acétate de (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(1S)-1,4-dihydroxy-2-butyn-1-yl]-1-isopropényl-5a,5b,8,8,11a-pentaméthylicosahydro-1H-cyclopenta[a]chrysén-9-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 182.9±18.1 °C
Index of Refraction: 1.554
Molar Refractivity: 156.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.36
ACD/LogD (pH 5.5): 8.16
ACD/BCF (pH 5.5): 945752.75
ACD/KOC (pH 5.5): 659219.88
ACD/LogD (pH 7.4): 8.16
ACD/BCF (pH 7.4): 945747.56
ACD/KOC (pH 7.4): 659216.25
Polar Surface Area: 67 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 487.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement