ChemSpider 2D Image | (2S,5R,8R)-14-(1-Benzofuran-2-ylmethyl)-2-benzyl-8-isopropyl-5-methyl-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone | C33H43N5O5

(2S,5R,8R)-14-(1-Benzofuran-2-ylmethyl)-2-benzyl-8-isopropyl-5-methyl-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone

  • Molecular FormulaC33H43N5O5
  • Average mass589.725 Da
  • Monoisotopic mass589.326416 Da
  • ChemSpider ID71344531

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,5R,8R)-14-(1-Benzofuran-2-ylmethyl)-2-benzyl-8-isopropyl-5-methyl-1,4,7,10,14-pentaazacyclooctadecan-3,6,9,18-tetron [German] [ACD/IUPAC Name]
(2S,5R,8R)-14-(1-Benzofuran-2-ylmethyl)-2-benzyl-8-isopropyl-5-methyl-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone [ACD/IUPAC Name]
(2S,5R,8R)-14-(1-Benzofuran-2-ylméthyl)-2-benzyl-8-isopropyl-5-méthyl-1,4,7,10,14-pentaazacyclooctadécane-3,6,9,18-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,14-Pentaazacyclooctadecane-3,6,9,18-tetrone, 14-(2-benzofuranylmethyl)-5-methyl-8-(1-methylethyl)-2-(phenylmethyl)-, (2S,5R,8R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 895.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.2±3.0 kJ/mol
Flash Point: 495.5±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 164.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 6.76
ACD/KOC (pH 7.4): 98.09
Polar Surface Area: 133 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 526.1±3.0 cm3

Click to predict properties on the Chemicalize site


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