ChemSpider 2D Image | (6aR,13S,16R,18aS,25R,27aS)-16,25-Dibenzyl-13-[(2S)-2-butanyl]-26-methyloctadecahydro-2H-tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,24,27(6aH,18aH)-hexone | C43H58N6O6

(6aR,13S,16R,18aS,25R,27aS)-16,25-Dibenzyl-13-[(2S)-2-butanyl]-26-methyloctadecahydro-2H-tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,24,27(6aH,18aH)-hexone

  • Molecular FormulaC43H58N6O6
  • Average mass754.957 Da
  • Monoisotopic mass754.441772 Da
  • ChemSpider ID8548365

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6aR,13S,16R,18aS,25R,27aS)-16,25-Dibenzyl-13-[(2S)-2-butanyl]-26-methyloctadecahydro-2H-tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadecin-6,12,15,18,24,27(6aH,18aH)-hexon [German] [ACD/IUPAC Name]
(6aR,13S,16R,18aS,25R,27aS)-16,25-Dibenzyl-13-[(2S)-2-butanyl]-26-methyloctadecahydro-2H-tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,24,27(6aH,18aH)-hexone [ACD/IUPAC Name]
(6aR,13S,16R,18aS,25R,27aS)-16,25-Dibenzyl-13-[(2S)-2-butanyl]-26-méthyloctadécahydro-2H-tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadécine-6,12,15,18,24,27(6aH,18aH)-hexone [French] [ACD/IUPAC Name]
(6aR,13S,16R,18aS,25R,27aS)-16,25-dibenzyl-13-[(2S)-butan-2-yl]-26-methyloctadecahydro-2H-tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,24,27(6aH,18aH)-hexone
2H-Tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,24,27(6aH,18aH)-hexone, octadecahydro-26-methyl-13-[(1S)-1-methylpropyl]-16,25-bis(phenylmethyl)-, (6aR,13S,16R,1 8aS,25R,27aS)- [ACD/Index Name]
2H-tripyrido[1,2-a:1',2'-d:1'',2''-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,24,27(6aH,18aH)-hexone, octadecahydro-26-methyl-13-[(1S)-1-methylpropyl]-16,25-bis(phenylmethyl)-, (6aR,13S,16R,18aS,25R,27aS)-
14,22-dibenzyl-23-methyl-11-(1-methyl-(1S)-propyl)-(5aR,11S,14R,16aS,22R,24aS)-perhydrotripyrrolo[1,2-a:1,2-d:1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-5,10,13,16,21,24-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: 1014.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.4±3.0 kJ/mol
Flash Point: 567.3±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 210.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.75
ACD/KOC (pH 5.5): 696.38
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.75
ACD/KOC (pH 7.4): 696.38
Polar Surface Area: 139 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 600.8±5.0 cm3

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