ChemSpider 2D Image | Methyl (4S)-4-hydroxy-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-9-methoxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl]-2-butynoate | C35H54O4

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

  • Molecular FormulaC35H54O4
  • Average mass538.801 Da
  • Monoisotopic mass538.402222 Da
  • ChemSpider ID24678619

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4S)-4-Hydroxy-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropényl-9-méthoxy-5a,5b,8,8,11a-pentaméthylicosahydro-3aH-cyclopenta[a]chrysén-3a-yl]-2-butynoate de méthyle [French] [ACD/IUPAC Name]
Methyl (4S)-4-hydroxy-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-9-methoxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl]-2-butynoate [ACD/IUPAC Name]
Methyl-(4S)-4-hydroxy-4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-9-methoxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysen-3a-yl]-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: 594.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.7±6.0 kJ/mol
Flash Point: 175.7±16.7 °C
Index of Refraction: 1.543
Molar Refractivity: 156.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 10.86
ACD/LogD (pH 5.5): 9.54
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3672279.25
ACD/LogD (pH 7.4): 9.54
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3672271.00
Polar Surface Area: 56 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 496.7±5.0 cm3

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