ChemSpider 2D Image | (6aR,13S,16R,18aS,24R,26aS)-16,24-dibenzyl-13-[(2S)-butan-2-yl]-14,25-dimethyloctadecahydro-2H,12H-dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone | C43H58N6O6

(6aR,13S,16R,18aS,24R,26aS)-16,24-dibenzyl-13-[(2S)-butan-2-yl]-14,25-dimethyloctadecahydro-2H,12H-dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone

  • Molecular FormulaC43H58N6O6
  • Average mass754.957 Da
  • Monoisotopic mass754.441772 Da
  • ChemSpider ID8163233

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6aR,13S,16R,18aS,24R,26aS)-16,24-Dibenzyl-13-[(2S)-2-butanyl]-14,25-dimethyloctadecahydro-2H,12H-dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecin-6,12,15,18,23,26(6aH)-hexon [German] [ACD/IUPAC Name]
(6aR,13S,16R,18aS,24R,26aS)-16,24-Dibenzyl-13-[(2S)-2-butanyl]-14,25-dimethyloctadecahydro-2H,12H-dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexo ne [ACD/IUPAC Name]
(6aR,13S,16R,18aS,24R,26aS)-16,24-Dibenzyl-13-[(2S)-2-butanyl]-14,25-diméthyloctadécahydro-2H,12H-dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadécine-6,12,15,18,23,26(6aH)-hexo ne [French] [ACD/IUPAC Name]
(6aR,13S,16R,18aS,24R,26aS)-16,24-dibenzyl-13-[(2S)-butan-2-yl]-14,25-dimethyloctadecahydro-2H,12H-dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone
2H,12H-Dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone, octadecahydro-14,25-dimethyl-13-[(1S)-1-methylpropyl]-16,24-bis(phenylmethyl)-, (6aR,13 S,16R,18aS,24R,26aS)- [ACD/Index Name]
2H,12H-dipyrido[1,2-a:1',2'-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone, octadecahydro-14,25-dimethyl-13-[(1S)-1-methylpropyl]-16,24-bis(phenylmethyl)-, (6aR,13S,16R,18aS,24R,26aS)-
16,24-dibenzyl-14,25-dimethyl-13-[1-methyl-(1S)-propyl]-(6aR,13S,16R,18aS,24R,26aS)-perhydrodipyrido[1,2-a:1,2-d]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26-hexaone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 990.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 553.0±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 210.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.03
ACD/KOC (pH 5.5): 580.88
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.03
ACD/KOC (pH 7.4): 580.88
Polar Surface Area: 131 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 599.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement