ChemSpider 2D Image | (5R,8R,11S)-5-(1H-Indol-3-ylmethyl)-8-isopropyl-11-propyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione | C32H43N5O4

(5R,8R,11S)-5-(1H-Indol-3-ylmethyl)-8-isopropyl-11-propyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione

  • Molecular FormulaC32H43N5O4
  • Average mass561.715 Da
  • Monoisotopic mass561.331482 Da
  • ChemSpider ID9367331

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,8R,11S)-5-(1H-indol-3-ylmethyl)-8-(propan-2-yl)-11-propyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione
(5R,8R,11S)-5-(1H-Indol-3-ylmethyl)-8-isopropyl-11-propyl-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]
(5R,8R,11S)-5-(1H-Indol-3-ylmethyl)-8-isopropyl-11-propyl-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]
(5R,8R,11S)-5-(1H-Indol-3-ylméthyl)-8-isopropyl-11-propyl-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, 4,5,7,8,10,11,13,14,15,16-decahydro-5-(1H-indol-3-ylmethyl)-8-(1-methylethyl)-11-propyl-, (5R,8R,11S)- [ACD/Index Name]
(9R,12R,15S)-9-(1H-indol-3-ylmethyl)-12-isopropyl-15-propyl-6,7,8,9,11,12,14,15,17,18,19,20-dodecahydro-5-oxa-8,11,14,17-tetraaza-benzocyclooctadecene-10,13,16-trione
CHEMBL385673
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL385673/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 881.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 486.7±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 160.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 16.75
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 62.86
ACD/KOC (pH 7.4): 570.63
Polar Surface Area: 124 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 510.7±3.0 cm3

Click to predict properties on the Chemicalize site


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