ChemSpider 2D Image | (4S,8E)-4-[(1R)-1-Hydroxy-2-({2-[5-(2-methyl-2-propanyl)-1,3-oxazol-2-yl]-2-propanyl}amino)ethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione | C29H41N3O5

(4S,8E)-4-[(1R)-1-Hydroxy-2-({2-[5-(2-methyl-2-propanyl)-1,3-oxazol-2-yl]-2-propanyl}amino)ethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione

  • Molecular FormulaC29H41N3O5
  • Average mass511.653 Da
  • Monoisotopic mass511.304626 Da
  • ChemSpider ID35033500
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S,8E)-4-[(1R)-1-Hydroxy-2-({2-[5-(2-methyl-2-propanyl)-1,3-oxazol-2-yl]-2-propanyl}amino)ethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-2,13-dion [German] [ACD/IUPAC Name]
(4S,8E)-4-[(1R)-1-Hydroxy-2-({2-[5-(2-methyl-2-propanyl)-1,3-oxazol-2-yl]-2-propanyl}amino)ethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione [ACD/IUPAC Name]
(4S,8E)-4-[(1R)-1-Hydroxy-2-({2-[5-(2-méthyl-2-propanyl)-1,3-oxazol-2-yl]-2-propanyl}amino)éthyl]-16-méthyl-6-oxa-3-azabicyclo[12.3.1]octadéca-1(18),8,14,16-tétraène-2,13-dione [French] [ACD/IUPAC Name]
6-Oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, 4-[(1R)-2-[[1-[5-(1,1-dimethylethyl)-2-oxazolyl]-1-methylethyl]amino]-1-hydroxyethyl]-16-methyl-, (4S,8E)- [ACD/Index Name]
(4s,8e)-4-[(1r)-2-{[2-(5-Tert-Butyl-1,3-Oxazol-2-Yl)propan-2-Yl]amino}-1-Hydroxyethyl]-16-Methyl-6-Oxa-3-Azabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraene-2,13-Dione
0XA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 713.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.6±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 141.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 50.61
ACD/KOC (pH 5.5): 299.15
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 458.90
ACD/KOC (pH 7.4): 2712.45
Polar Surface Area: 114 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 463.5±3.0 cm3

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