ChemSpider 2D Image | 4-{[(4-Oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}butanoyl)amino]methyl}benzoic acid | C27H35NO9

4-{[(4-Oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)amino]methyl}benzoic acid

  • Molecular FormulaC27H35NO9
  • Average mass517.568 Da
  • Monoisotopic mass517.231201 Da
  • ChemSpider ID22875405

  • defined stereocentres - 7 of 8 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,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)amino]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(4-Oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)amino]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(4-oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}butanoyl)amino]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-[[(5aS,6R,8aS,9R,10S,12R,12aS)-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: 705.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.7±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 28.93
ACD/KOC (pH 5.5): 159.52
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.62
Polar Surface Area: 130 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 386.8±5.0 cm3

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