ChemSpider 2D Image | (1R,5S,21S,24S)-7-(3,4-Difluorobenzyl)-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.0~5,10~.0~12,17~]pentacosa-12,14,16-triene-4,11-dione | C27H31F2N3O5

(1R,5S,21S,24S)-7-(3,4-Difluorobenzyl)-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

  • Molecular FormulaC27H31F2N3O5
  • Average mass515.549 Da
  • Monoisotopic mass515.223206 Da
  • ChemSpider ID65259458

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,5S,21S,24S)-7-(3,4-Difluorbenzyl)-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-4,11-dion [German] [ACD/IUPAC Name]
(1R,5S,21S,24S)-7-(3,4-Difluorobenzyl)-24-hydroxy-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione [ACD/IUPAC Name]
(1R,5S,21S,24S)-7-(3,4-Difluorobenzyl)-24-hydroxy-18,25-dioxa-3,7,10-triazatétracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triène-4,11-dione [French] [ACD/IUPAC Name]
14,18-Epoxy-2H,6H-pyrazino[2,1-l][1,10,13]benzoxadiazacyclohexadecine-6,21(12H)-dione, 2-[(3,4-difluorophenyl)methyl]-1,3,4,13,14,15,16,17,18,19,20,21a-dodecahydro-17-hydroxy-, (14S,17S,18R,21aS)- [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: 742.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 402.6±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 54.49
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.72
ACD/KOC (pH 7.4): 162.80
Polar Surface Area: 91 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 372.0±5.0 cm3

Click to predict properties on the Chemicalize site


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