ChemSpider 2D Image | (4S,8E,11R)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione | C34H41N3O4

(4S,8E,11R)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione

  • Molecular FormulaC34H41N3O4
  • Average mass555.707 Da
  • Monoisotopic mass555.309692 Da
  • ChemSpider ID28506869

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4s,8e,11r)-4-[(1r)-1-Hydroxy-2-{[3-(Propan-2-Yl)benzyl]amino}ethyl]-16-Methyl-11-Phenyl-6-Oxa-3,12-Diazabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraene-2,13-Dione
(4S,8E,11R)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-2,13-dion [German] [ACD/IUPAC Name]
(4S,8E,11R)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione [ACD/IUPAC Name]
(4S,8E,11R)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]éthyl}-16-méthyl-11-phényl-6-oxa-3,12-diazabicyclo[12.3.1]octadéca-1(18),8,14,16-tétraène-2,13-dione [French] [ACD/IUPAC Name]
6-Oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, 4-[(1R)-1-hydroxy-2-[[[3-(1-methylethyl)phenyl]methyl]amino]ethyl]-16-methyl-11-phenyl-, (4S,8E,11R)- [ACD/Index Name]
0N1

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

Density: 1.1±0.1 g/cm3
Boiling Point: 828.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 454.7±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 161.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 11.50
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 107.94
ACD/KOC (pH 7.4): 571.88
Polar Surface Area: 100 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 497.2±3.0 cm3

Click to predict properties on the Chemicalize site


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