ChemSpider 2D Image | (5S,11S)-5-(4-Aminobutyl)-11-benzyl-2,3,4,5,10,11,13,14,15,16-decahydrospiro[1,4,7,10,13-benzoxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione | C32H45N5O4

(5S,11S)-5-(4-Aminobutyl)-11-benzyl-2,3,4,5,10,11,13,14,15,16-decahydrospiro[1,4,7,10,13-benzoxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione

  • Molecular FormulaC32H45N5O4
  • Average mass563.731 Da
  • Monoisotopic mass563.347168 Da
  • ChemSpider ID76781592

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5S,11S)-5-(4-Aminobutyl)-11-benzyl-2,3,4,5,10,11,13,14,15,16-decahydrospiro[1,4,7,10,13-benzoxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trion [German] [ACD/IUPAC Name]
(5S,11S)-5-(4-Aminobutyl)-11-benzyl-2,3,4,5,10,11,13,14,15,16-decahydrospiro[1,4,7,10,13-benzoxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione [ACD/IUPAC Name]
(5S,11S)-5-(4-Aminobutyl)-11-benzyl-2,3,4,5,10,11,13,14,15,16-décahydrospiro[1,4,7,10,13-benzoxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione [French] [ACD/IUPAC Name]
Spiro[8H-1,4,7,10,13-benzoxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione, 5-(4-aminobutyl)-2,3,4,5,10,11,13,14,15,16-decahydro-11-(phenylmethyl)-, (5S,11S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 873.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 482.0±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 160.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 468.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement