ChemSpider 2D Image | 4-{[(3R,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]napht halen-3-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid | C37H60O5

4-{[(3R,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]napht halen-3-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid

  • Molecular FormulaC37H60O5
  • Average mass584.869 Da
  • Monoisotopic mass584.444092 Da
  • ChemSpider ID26619878

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

4-{[(3R,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]napht halen-3-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3R,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]napht halin-3-yl]oxy}-2,2-dimethyl-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3R,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-11-méthoxy-4,4,7a,10,10,13a,15b-heptaméthyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a] naphtalén-3-yl]oxy}-2,2-diméthyl-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2-dimethyl-, 4-[(3R,4aR,7aS,9aR,11S,13aR,13bS,15aS,15bR)-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-11-methoxy-4,4,7a,10,10,13a,15b-heptamethyl-1H-cyclohe pta[1,2-a:5,4-a']dinaphthalen-3-yl] ester [ACD/Index 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: 634.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 185.0±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 10.98
ACD/LogD (pH 5.5): 9.49
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1136514.25
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 83943.93
ACD/KOC (pH 7.4): 17934.09
Polar Surface Area: 73 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 540.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement