ChemSpider 2D Image | 4-({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(Cyclopropylcarbonyl)amino]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)-2,2-dimethyl-4-oxobutanoic acid | C39H61NO5

4-({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(Cyclopropylcarbonyl)amino]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)-2,2-dimethyl-4-oxobutanoic acid

  • Molecular FormulaC39H61NO5
  • Average mass623.905 Da
  • Monoisotopic mass623.454956 Da
  • ChemSpider ID34541284
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

4-({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(Cyclopropylcarbonyl)amino]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)-2,2-dimethyl-4-oxobutanoic acid [ACD/IUPAC Name]
4-({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(Cyclopropylcarbonyl)amino]-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)-2,2-dimethyl-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(cyclopropylcarbonyl)amino]-1-isopropényl-5a,5b,8,8,11a-pentaméthylicosahydro-1H-cyclopenta[a]chrysén-9-yl}oxy)-2,2-diméthyl-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2-dimethyl-, 4-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(cyclopropylcarbonyl)amino]eicosahydro-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1H-cyclopenta[a]chrysen-9-yl] e ster [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 713.4±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 113.6±6.0 kJ/mol
Flash Point: 385.3±30.9 °C
Index of Refraction: 1.552
Molar Refractivity: 177.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 7.95
ACD/BCF (pH 5.5): 365476.97
ACD/KOC (pH 5.5): 167357.14
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 5766.07
ACD/KOC (pH 7.4): 2640.37
Polar Surface Area: 93 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 554.1±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement