ChemSpider 2D Image | (5R,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl 4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxobutanoate | C30H42N2O8

(5R,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxobutanoate

  • Molecular FormulaC30H42N2O8
  • Average mass558.663 Da
  • Monoisotopic mass558.294128 Da
  • ChemSpider ID32081766

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(5R,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxobutanoate [ACD/IUPAC Name]
(5R,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl-4-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxobutanoat [German] [ACD/IUPAC Name]
1-Piperazinebutanoic acid, 4-(4-methoxyphenyl)-γ-oxo-, (6R,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl ester [ACD/Index Name]
4-[4-(4-Méthoxyphényl)-1-pipérazinyl]-4-oxobutanoate de (5R,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 695.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 374.5±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 146.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 565.49
ACD/KOC (pH 5.5): 3229.27
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 577.75
ACD/KOC (pH 7.4): 3299.29
Polar Surface Area: 96 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 433.2±5.0 cm3

Click to predict properties on the Chemicalize site


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