ChemSpider 2D Image | (2R,5S,8R,11R)-11-Benzyl-5-cyclopropyl-19-fluoro-2,7,8-trimethyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione | C30H39FN4O4

(2R,5S,8R,11R)-11-Benzyl-5-cyclopropyl-19-fluoro-2,7,8-trimethyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione

  • Molecular FormulaC30H39FN4O4
  • Average mass538.654 Da
  • Monoisotopic mass538.295532 Da
  • ChemSpider ID76820727

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,5S,8R,11R)-11-Benzyl-5-cyclopropyl-19-fluor-2,7,8-trimethyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecin-6,9,12(3H)-trion [German] [ACD/IUPAC Name]
(2R,5S,8R,11R)-11-Benzyl-5-cyclopropyl-19-fluoro-2,7,8-trimethyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione [ACD/IUPAC Name]
(2R,5S,8R,11R)-11-Benzyl-5-cyclopropyl-19-fluoro-2,7,8-triméthyl-4,5,7,8,10,11,13,14,15,16-décahydro-2H-1,4,7,10,13-benzoxatétraazacyclooctadécine-6,9,12(3H)-trione [French] [ACD/IUPAC Name]
2H-1,4,7,10,13-Benzoxatetraazacyclooctadecine-6,9,12(3H)-trione, 5-cyclopropyl-19-fluoro-4,5,7,8,10,11,13,14,15,16-decahydro-2,7,8-trimethyl-11-(phenylmethyl)-, (2R,5S,8R,11R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 785.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 429.1±32.9 °C
Index of Refraction: 1.523
Molar Refractivity: 146.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 26.40
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 39.90
ACD/KOC (pH 7.4): 455.36
Polar Surface Area: 100 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 478.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement