ChemSpider 2D Image | (2S,5R,8R)-2-Benzyl-8-isopropyl-5-methyl-14-(5-phenoxy-2-furoyl)-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone | C35H43N5O7

(2S,5R,8R)-2-Benzyl-8-isopropyl-5-methyl-14-(5-phenoxy-2-furoyl)-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone

  • Molecular FormulaC35H43N5O7
  • Average mass645.745 Da
  • Monoisotopic mass645.316223 Da
  • ChemSpider ID71344490

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,5R,8R)-2-Benzyl-8-isopropyl-5-methyl-14-(5-phenoxy-2-furoyl)-1,4,7,10,14-pentaazacyclooctadecan-3,6,9,18-tetron [German] [ACD/IUPAC Name]
(2S,5R,8R)-2-Benzyl-8-isopropyl-5-methyl-14-(5-phenoxy-2-furoyl)-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone [ACD/IUPAC Name]
(2S,5R,8R)-2-Benzyl-8-isopropyl-5-méthyl-14-(5-phénoxy-2-furoyl)-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, 5-methyl-8-(1-methylethyl)-14-[(5-phenoxy-2-furanyl)carbonyl]-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: 969.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.4±3.0 kJ/mol
Flash Point: 540.1±34.3 °C
Index of Refraction: 1.531
Molar Refractivity: 173.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.89
ACD/KOC (pH 5.5): 274.10
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.89
ACD/KOC (pH 7.4): 274.10
Polar Surface Area: 159 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 561.3±3.0 cm3

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