ChemSpider 2D Image | (9S,11aS,20S,22aS)-6,17-Dibenzyl-9-isopropyl-20-methyldodecahydrodipyrrolo[1,2-d:1',2'-m][1,10,4,7,13,16]dioxatetraazacyclooctadecine-5,8,11,16,19,22(6H,17H)-hexone | C36H44N4O8

(9S,11aS,20S,22aS)-6,17-Dibenzyl-9-isopropyl-20-methyldodecahydrodipyrrolo[1,2-d:1',2'-m][1,10,4,7,13,16]dioxatetraazacyclooctadecine-5,8,11,16,19,22(6H,17H)-hexone

  • Molecular FormulaC36H44N4O8
  • Average mass660.757 Da
  • Monoisotopic mass660.315918 Da
  • ChemSpider ID8434303
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(9S,11aS,20S,22aS)-6,17-Dibenzyl-9-isopropyl-20-methyldodecahydrodipyrrolo[1,2-d:1',2'-m][1,10,4,7,13,16]dioxatetraazacyclooctadecin-5,8,11,16,19,22(6H,17H)-hexon [German] [ACD/IUPAC Name]
(9S,11aS,20S,22aS)-6,17-Dibenzyl-9-isopropyl-20-methyldodecahydrodipyrrolo[1,2-d:1',2'-m][1,10,4,7,13,16]dioxatetraazacyclooctadecine-5,8,11,16,19,22(6H,17H)-hexone [ACD/IUPAC Name]
(9S,11aS,20S,22aS)-6,17-Dibenzyl-9-isopropyl-20-méthyldodécahydrodipyrrolo[1,2-d:1',2'-m][1,10,4,7,13,16]dioxatétraazacyclooctadécine-5,8,11,16,19,22(6H,17H)-hexone [French] [ACD/IUPAC Name]
Dipyrrolo[1,2-d:1',2'-m][1,10,4,7,13,16]dioxatetraazacyclooctadecine-5,8,11,16,19,22(6H,17H)-hexone, dodecahydro-9-methyl-20-(1-methylethyl)-6,17-bis(phenylmethyl)-, (9S,11aS,20S,22aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 989.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.5±3.0 kJ/mol
Flash Point: 552.4±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 175.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.67
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 127.87
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.87
Polar Surface Area: 151 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 507.1±5.0 cm3

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