ChemSpider 2D Image | (4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate | C28H37NO9

(4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate

  • Molecular FormulaC28H37NO9
  • Average mass531.595 Da
  • Monoisotopic mass531.246826 Da
  • ChemSpider ID17470128

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
(4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl-4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[(2-Méthoxy-2-oxo-1-phényléthyl)amino]-4-oxobutanoate de (4S,5R,8S,9R,10S,12R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[4-[[(5aS,6R,8aS,9R,10S,12R)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]-1,4-dioxobutyl]amino]-, methyl ester [ACD/Index 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: 655.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 791.41
ACD/KOC (pH 5.5): 4133.13
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 791.41
ACD/KOC (pH 7.4): 4133.12
Polar Surface Area: 119 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 412.6±5.0 cm3

Click to predict properties on the Chemicalize site


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