ChemSpider 2D Image | (3S,6S,9R,15S)-13-Benzoyl-3-benzyl-15-ethyl-6-isobutyl-9-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C31H41N5O5

(3S,6S,9R,15S)-13-Benzoyl-3-benzyl-15-ethyl-6-isobutyl-9-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

  • Molecular FormulaC31H41N5O5
  • Average mass563.688 Da
  • Monoisotopic mass563.310791 Da
  • ChemSpider ID71343627

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,9R,15S)-13-Benzoyl-3-benzyl-15-ethyl-6-isobutyl-9-methyl-1,4,7,10,13-pentaazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,9R,15S)-13-Benzoyl-3-benzyl-15-ethyl-6-isobutyl-9-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,9R,15S)-13-Benzoyl-3-benzyl-15-éthyl-6-isobutyl-9-méthyl-1,4,7,10,13-pentaazacyclopentadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclopentadecane-2,5,8,11-tetrone, 13-benzoyl-15-ethyl-9-methyl-6-(2-methylpropyl)-3-(phenylmethyl)-, (3S,6S,9R,15S)- [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: 905.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 501.7±34.3 °C
Index of Refraction: 1.518
Molar Refractivity: 155.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.70
ACD/KOC (pH 5.5): 412.83
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.70
ACD/KOC (pH 7.4): 412.83
Polar Surface Area: 137 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 511.1±3.0 cm3

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