ChemSpider 2D Image | (1R,4R,10S,14R)-4-Benzyl-10-isobutyl-16-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-6-methyl-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone | C36H45N7O8

(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-16-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-6-methyl-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

  • Molecular FormulaC36H45N7O8
  • Average mass703.785 Da
  • Monoisotopic mass703.332947 Da
  • ChemSpider ID90304324

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-16-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-6-methyl-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-16-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-6-methyl-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-16-{3-[3-(2-méthoxyphényl)-1,2,4-oxadiazol-5-yl]propanoyl}-6-méthyl-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
18-Oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone, 16-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-oxopropyl]-6-methyl-10-(2-methylpropyl)-4-(phenylmethyl)-, (1R,4R,10S,14R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.540
Molar Refractivity: 183.2±0.3 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.43
ACD/KOC (pH 5.5): 131.71
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 131.71
Polar Surface Area: 185 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 583.8±3.0 cm3

Click to predict properties on the Chemicalize site


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