ChemSpider 2D Image | (16S,19R)-9-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-16-[(1R)-1-hydroxyethyl]-19-isobutyl-26-methoxy-2-oxa-5,9,14,17,20-pentaazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone | C35H54N6O8

(16S,19R)-9-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-16-[(1R)-1-hydroxyethyl]-19-isobutyl-26-methoxy-2-oxa-5,9,14,17,20-pentaazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone

  • Molecular FormulaC35H54N6O8
  • Average mass686.839 Da
  • Monoisotopic mass686.400330 Da
  • ChemSpider ID62733248

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(16S,19R)-9-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-16-[(1R)-1-hydroxyethyl]-19-isobutyl-26-methoxy-2-oxa-5,9,14,17,20-pentaazabicyclo[22.2.2]octacosa-1(26),24,27-trien-4,15,18,21-tetron [German] [ACD/IUPAC Name]
(16S,19R)-9-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-16-[(1R)-1-hydroxyethyl]-19-isobutyl-26-methoxy-2-oxa-5,9,14,17,20-pentaazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone [ACD/IUPAC Name]
(16S,19R)-9-[(3,5-Diméthyl-1,2-oxazol-4-yl)méthyl]-16-[(1R)-1-hydroxyéthyl]-19-isobutyl-26-méthoxy-2-oxa-5,9,14,17,20-pentaazabicyclo[22.2.2]octacosa-1(26),24,27-triène-4,15,18,21-tétrone [French] [ACD/IUPAC Name]
2-Oxa-5,9,14,17,20-pentaazabicyclo[22.2.2]octacosa-24,26,27-triene-4,15,18,21-tetrone, 9-[(3,5-dimethyl-4-isoxazolyl)methyl]-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-, (16S,19R)- [ACD/Index Name]
(16S,19R)-9-[(3,5-dimethylisoxazol-4-yl)methyl]-16-[(1R)-1-hydroxyethyl]-19-isobutyl-26-methoxy-2-oxa-5,9,14,17,20-pentaazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 987.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.9±3.0 kJ/mol
Flash Point: 551.3±34.3 °C
Index of Refraction: 1.498
Molar Refractivity: 182.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.67
Polar Surface Area: 184 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 622.7±3.0 cm3

Click to predict properties on the Chemicalize site


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