ChemSpider 2D Image | (1R,5S,8S,20S,23S)-6-(3,4-Difluorobenzyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.1~5,8~.0~11,16~]pentacosa-11,13,15-triene-4,10-dione | C27H31F2N3O5

(1R,5S,8S,20S,23S)-6-(3,4-Difluorobenzyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione

  • Molecular FormulaC27H31F2N3O5
  • Average mass515.549 Da
  • Monoisotopic mass515.223206 Da
  • ChemSpider ID65060955

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,5S,8S,20S,23S)-6-(3,4-Difluorbenzyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-trien-4,10-dion [German] [ACD/IUPAC Name]
(1R,5S,8S,20S,23S)-6-(3,4-Difluorobenzyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione [ACD/IUPAC Name]
(1R,5S,8S,20S,23S)-6-(3,4-Difluorobenzyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatétracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triène-4,10-dione [French] [ACD/IUPAC Name]
4,8-Epoxy-12,15-methano-1,10,13,16-benzoxatriazacyclononadecine-11,17(2H,12H)-dione, 13-[(3,4-difluorophenyl)methyl]-3,4,5,6,7,8,9,10,13,14,15,16-dodecahydro-7-hydroxy-, (4S,7S,8R,12S,15S)- [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: 780.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 425.9±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.33
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 6.88
ACD/KOC (pH 7.4): 130.38
Polar Surface Area: 100 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 406.3±3.0 cm3

Click to predict properties on the Chemicalize site


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