ChemSpider 2D Image | (5R,8R,11S,15E)-11-(4-Aminobutyl)-5-(4-hydroxybenzyl)-8-isopropyl-4,5,7,8,10,11,13,14-octahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione | C31H43N5O5

(5R,8R,11S,15E)-11-(4-Aminobutyl)-5-(4-hydroxybenzyl)-8-isopropyl-4,5,7,8,10,11,13,14-octahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione

  • Molecular FormulaC31H43N5O5
  • Average mass565.704 Da
  • Monoisotopic mass565.326416 Da
  • ChemSpider ID10167146

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,8R,11S,15E)-11-(4-aminobutyl)-5-(4-hydroxybenzyl)-8-(propan-2-yl)-4,5,7,8,10,11,13,14-octahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione
(5R,8R,11S,15E)-11-(4-Aminobutyl)-5-(4-hydroxybenzyl)-8-isopropyl-4,5,7,8,10,11,13,14-octahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecin-6,9,12(3H)-trion [German] [ACD/IUPAC Name]
(5R,8R,11S,15E)-11-(4-Aminobutyl)-5-(4-hydroxybenzyl)-8-isopropyl-4,5,7,8,10,11,13,14-octahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione [ACD/IUPAC Name]
(5R,8R,11S,15E)-11-(4-Aminobutyl)-5-(4-hydroxybenzyl)-8-isopropyl-4,5,7,8,10,11,13,14-octahydro-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, 11-(4-aminobutyl)-4,5,7,8,10,11,13,14-octahydro-5-[(4-hydroxyphenyl)methyl]-8-(1-methylethyl)-, (5R,8R,11S,15E)- [ACD/Index Name]
(9R,12R,15S)-15-(4-amino-butyl)-9-(4-hydroxy-benzyl)-12-isopropyl-6,7,8,9,11,12,14,15,17,18-decahydro-5-oxa-8,11,14,17-tetraaza-benzocyclooctadecene-10,13,16-trione
CHEMBL214508

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

Density: 1.1±0.1 g/cm3
Boiling Point: 885.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 489.0±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 157.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 510.2±3.0 cm3

Click to predict properties on the Chemicalize site


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