ChemSpider 2D Image | Methyl (4S)-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl]-4-hydroxy-2-butynoate | C36H54O5

Methyl (4S)-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl]-4-hydroxy-2-butynoate

  • Molecular FormulaC36H54O5
  • Average mass566.811 Da
  • Monoisotopic mass566.397095 Da
  • ChemSpider ID24676496
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(4S)-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Acétoxy-1-isopropényl-5a,5b,8,8,11a-pentaméthylicosahydro-3aH-cyclopenta[a]chrysén-3a-yl]-4-hydroxy-2-butynoate de méthyle [French] [ACD/IUPAC Name]
Methyl (4S)-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl]-4-hydroxy-2-butynoate [ACD/IUPAC Name]
Methyl-(4S)-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl]-4-hydroxy-2-butinoat [German] [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: 615.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 181.1±18.1 °C
Index of Refraction: 1.546
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 11.12
ACD/LogD (pH 5.5): 9.83
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5318796.50
ACD/LogD (pH 7.4): 9.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5318785.00
Polar Surface Area: 73 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 509.5±5.0 cm3

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