ChemSpider 2D Image | 4-[(4-Oxo-4-{[(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]oxy}butanoyl)amino]-3-phenylbutanoic acid | C29H39NO9

4-[(4-Oxo-4-{[(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]oxy}butanoyl)amino]-3-phenylbutanoic acid

  • Molecular FormulaC29H39NO9
  • Average mass545.621 Da
  • Monoisotopic mass545.262512 Da
  • ChemSpider ID17467512

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

4-[(4-Oxo-4-{[(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]oxy}butanoyl)amino]-3-phenylbutanoic acid [ACD/IUPAC Name]
4-[(4-Oxo-4-{[(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]oxy}butanoyl)amino]-3-phenylbutansäure [German] [ACD/IUPAC Name]
Acide 4-[(4-oxo-4-{[(4S,5R,8S,9R,10S,12R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}butanoyl)amino]-3-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[[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]- [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: 717.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.6±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 33.85
ACD/KOC (pH 5.5): 210.52
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 130 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 420.0±5.0 cm3

Click to predict properties on the Chemicalize site


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