ChemSpider 2D Image | 4-{[(1R,5S,8S,20S,23S)-23-Hydroxy-4,10-dioxo-14-(4-pyridinyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.1~5,8~.0~11,16~]pentacosa-11,13,15-trien-6-yl]methyl}benzonitrile | C33H35N5O5

4-{[(1R,5S,8S,20S,23S)-23-Hydroxy-4,10-dioxo-14-(4-pyridinyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-trien-6-yl]methyl}benzonitrile

  • Molecular FormulaC33H35N5O5
  • Average mass581.661 Da
  • Monoisotopic mass581.263794 Da
  • ChemSpider ID65061107

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-{[(1R,5S,8S,20S,23S)-23-Hydroxy-4,10-dioxo-14-(4-pyridinyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-trien-6-yl]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{[(1R,5S,8S,20S,23S)-23-Hydroxy-4,10-dioxo-14-(4-pyridinyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-trien-6-yl]methyl}benzonitrile [ACD/IUPAC Name]
4-{[(1R,5S,8S,20S,23S)-23-Hydroxy-4,10-dioxo-14-(4-pyridinyl)-17,24-dioxa-3,6,9-triazatétracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-trién-6-yl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[(4S,7S,8R,12S,15S)-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-7-hydroxy-11,17-dioxo-20-(4-pyridinyl)-4,8-epoxy-12,15-methano-1,10,13,16-benzoxatriazacyclononadecin-13(2H)-yl]m ethyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 912.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 505.8±34.3 °C
Index of Refraction: 1.668
Molar Refractivity: 158.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 81.53
Polar Surface Area: 137 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 424.7±5.0 cm3

Click to predict properties on the Chemicalize site


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