ChemSpider 2D Image | (4S,5S,9S)-4-Benzyl-5-hydroxy-9-isopropyl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione | C28H45N3O5

(4S,5S,9S)-4-Benzyl-5-hydroxy-9-isopropyl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione

  • Molecular FormulaC28H45N3O5
  • Average mass503.674 Da
  • Monoisotopic mass503.335907 Da
  • ChemSpider ID128441255

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,5S,9S)-4-Benzyl-5-hydroxy-9-isopropyl-1-oxa-3,8,11-triazacyclodocosan-2,7,10-trion [German] [ACD/IUPAC Name]
(4S,5S,9S)-4-Benzyl-5-hydroxy-9-isopropyl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione [ACD/IUPAC Name]
(4S,5S,9S)-4-Benzyl-5-hydroxy-9-isopropyl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione [French] [ACD/IUPAC Name]
1-Oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 5-hydroxy-9-(1-methylethyl)-4-(phenylmethyl)-, (4S,5S,9S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4514021/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 801.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 438.6±34.3 °C
Index of Refraction: 1.486
Molar Refractivity: 139.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 974.54
ACD/KOC (pH 5.5): 4797.13
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 974.51
ACD/KOC (pH 7.4): 4797.00
Polar Surface Area: 117 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 486.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement