ChemSpider 2D Image | 4-{[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethyl-17-oxopentacyclo[10.6.2.0~1,10~.0~4,9~.0~13,18~]icos-19-en-14-yl]oxy}-4-oxobutanoic acid | C31H44O7

4-{[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethyl-17-oxopentacyclo[10.6.2.01,10.04,9.013,18]icos-19-en-14-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID59001489

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

4-{[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethyl-17-oxopentacyclo[10.6.2.01,10.04,9.013,18]icos-19-en-14-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethyl-17-oxopentacyclo[10.6.2.01,10.04,9.013,18]icos-19-en-14-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-20-isopropyl-5-(méthoxycarbonyl)-5,9-diméthyl-17-oxopentacyclo[10.6.2.01,10.04,9.013,18]icos-19-én-14-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(1S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-2,3,4,4a,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-7-(methoxycarbonyl)-7,10a-dimethyl-13-(1-methylethyl)-4-oxo-1H-4b,12-ethenochryse n-1-yl] ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 201.6±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 1783.68
ACD/KOC (pH 5.5): 3456.55
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 28.63
ACD/KOC (pH 7.4): 55.49
Polar Surface Area: 107 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 436.6±5.0 cm3

Click to predict properties on the Chemicalize site


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