ChemSpider 2D Image | (1S,13S)-6-Benzyl-2-(3-methylbutanoyl)-14-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one | C36H47N5O4

(1S,13S)-6-Benzyl-2-(3-methylbutanoyl)-14-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one

  • Molecular FormulaC36H47N5O4
  • Average mass613.789 Da
  • Monoisotopic mass613.362793 Da
  • ChemSpider ID71350401

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,13S)-6-Benzyl-2-(3-methylbutanoyl)-14-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-on [German] [ACD/IUPAC Name]
(1S,13S)-6-Benzyl-2-(3-methylbutanoyl)-14-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one [ACD/IUPAC Name]
(1S,13S)-6-Benzyl-2-(3-méthylbutanoyl)-14-[2-(5-méthyl-2-phényl-1,3-oxazol-4-yl)acétyl]-2,6,11,14-tétraazabicyclo[11.2.1]hexadécan-12-one [French] [ACD/IUPAC Name]
2,6,11,14-Tetraazabicyclo[11.2.1]hexadecan-12-one, 2-(3-methyl-1-oxobutyl)-14-[2-(5-methyl-2-phenyl-4-oxazolyl)acetyl]-6-(phenylmethyl)-, (1S,13S)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 173.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 4.12
ACD/KOC (pH 5.5): 17.95
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 202.91
ACD/KOC (pH 7.4): 884.88
Polar Surface Area: 99 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 539.6±3.0 cm3

Click to predict properties on the Chemicalize site


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