ChemSpider 2D Image | 4-{[(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-Dimethylbutanoyl)-11,12-dihydroxy-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.1~3,6~.1~10,13~]tricos-4-yl]methyl}benzonitrile | C31H42N6O7

4-{[(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-Dimethylbutanoyl)-11,12-dihydroxy-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricos-4-yl]methyl}benzonitrile

  • Molecular FormulaC31H42N6O7
  • Average mass610.701 Da
  • Monoisotopic mass610.311523 Da
  • ChemSpider ID65261034

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

4-{[(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-Dimethylbutanoyl)-11,12-dihydroxy-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricos-4-yl]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{[(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-Dimethylbutanoyl)-11,12-dihydroxy-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricos-4-yl]methyl}benzonitrile [ACD/IUPAC Name]
4-{[(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-Diméthylbutanoyl)-11,12-dihydroxy-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentaazatétracyclo[15.3.1.13,6.110,13]tricos-4-yl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethyl-1-oxobutyl)-11,12-dihydroxy-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricos-4-yl]methyl]- [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: 940.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.4±3.0 kJ/mol
Flash Point: 522.7±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 158.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -3.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 176 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 440.9±5.0 cm3

Click to predict properties on the Chemicalize site


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