ChemSpider 2D Image | 3-{[3-(5,9-Dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-5-yl)propanoyl]amino}-2,4-dihydroxybenzoic acid | C30H33NO7

3-{[3-(5,9-Dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl)propanoyl]amino}-2,4-dihydroxybenzoic acid

  • Molecular FormulaC30H33NO7
  • Average mass519.586 Da
  • Monoisotopic mass519.225708 Da
  • ChemSpider ID26328442
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

3-{[3-(5,9-Dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl)propanoyl]amino}-2,4-dihydroxybenzoesäure [German] [ACD/IUPAC Name]
3-{[3-(5,9-Dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl)propanoyl]amino}-2,4-dihydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-{[3-(5,9-diméthyl-4-oxo-2-phényl-8-oxatétracyclo[7.2.1.17,10.01,6]tridéc-5-yl)propanoyl]amino}-2,4-dihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-3-[[3-(octahydro-3,9-dimethyl-8-oxo-6-phenyl-3H-1,4:3,5a-dimethano-2-benzoxepin-9-yl)-1-oxopropyl]amino]- [ACD/Index Name]
P9C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 739.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 400.9±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 12.38
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 6.77
Polar Surface Area: 133 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 365.7±5.0 cm3

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