ChemSpider 2D Image | (2R,3R,8S,11S)-11-Amino-16-(benzyloxy)-3-[2-(benzyloxy)phenyl]-2,3-dihydroxy-8-isopropyl-10-oxo-18-oxa-6,9-diazatricyclo[11.3.1.1~4,7~]octadeca-1(17),4,6,13,15-pentaene-5-carbonitrile | C39H38N4O6

(2R,3R,8S,11S)-11-Amino-16-(benzyloxy)-3-[2-(benzyloxy)phenyl]-2,3-dihydroxy-8-isopropyl-10-oxo-18-oxa-6,9-diazatricyclo[11.3.1.14,7]octadeca-1(17),4,6,13,15-pentaene-5-carbonitrile

  • Molecular FormulaC39H38N4O6
  • Average mass658.742 Da
  • Monoisotopic mass658.279114 Da
  • ChemSpider ID9321850

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,8S,11S)-11-Amino-16-(benzyloxy)-3-[2-(benzyloxy)phenyl]-2,3-dihydroxy-8-isopropyl-10-oxo-18-oxa-6,9-diazatricyclo[11.3.1.14,7]octadeca-1(17),4,6,13,15-pentaen-5-carbonitril [German] [ACD/IUPAC Name]
(2R,3R,8S,11S)-11-Amino-16-(benzyloxy)-3-[2-(benzyloxy)phenyl]-2,3-dihydroxy-8-isopropyl-10-oxo-18-oxa-6,9-diazatricyclo[11.3.1.14,7]octadeca-1(17),4,6,13,15-pentaene-5-carbonitrile [ACD/IUPAC Name]
(2R,3R,8S,11S)-11-Amino-16-(benzyloxy)-3-[2-(benzyloxy)phényl]-2,3-dihydroxy-8-isopropyl-10-oxo-18-oxa-6,9-diazatricyclo[11.3.1.14,7]octadéca-1(17),4,6,13,15-pentaène-5-carbonitrile [French] [ACD/IUPAC Name]
18-Oxa-6,9-diazatricyclo[11.3.1.14,7]octadeca-1(17),4,6,13,15-pentaene-5-carbonitrile, 11-amino-2,3-dihydroxy-8-(1-methylethyl)-10-oxo-16-(phenylmethoxy)-3-[2-(phenylmethoxy)phenyl]-, (2R,3R,8S,11S) ;- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 872.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 481.7±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 183.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 13.14
ACD/KOC (pH 5.5): 110.11
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 132.42
ACD/KOC (pH 7.4): 1109.55
Polar Surface Area: 164 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 485.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement