ChemSpider 2D Image | (16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-isonicotinoyl-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone | C33H46N6O7

(16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-isonicotinoyl-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone

  • Molecular FormulaC33H46N6O7
  • Average mass638.754 Da
  • Monoisotopic mass638.342773 Da
  • ChemSpider ID62729811

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-isonicotinoyl-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-trien-4,15,18,21-tetron [German] [ACD/IUPAC Name]
(16S,19R)-16-[(1R)-1-Hydroxyethyl]-19-isobutyl-9-isonicotinoyl-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone [ACD/IUPAC Name]
(16S,19R)-16-[(1R)-1-Hydroxyéthyl]-19-isobutyl-9-isonicotinoyl-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triène-4,15,18,21-tétrone [French] [ACD/IUPAC Name]
2-Oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone, 16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-9-(4-pyridinylcarbonyl)-, (16S,19R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1010.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.6±3.0 kJ/mol
Flash Point: 565.0±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 169.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.81
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.03
Polar Surface Area: 179 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 564.3±3.0 cm3

Click to predict properties on the Chemicalize site


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