ChemSpider 2D Image | (16S,19R)-16-[(1R)-1-Hydroxyethyl]-9-[3-(1H-indol-3-yl)propanoyl]-19-isobutyl-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone | C38H52N6O7

(16S,19R)-16-[(1R)-1-Hydroxyethyl]-9-[3-(1H-indol-3-yl)propanoyl]-19-isobutyl-2-oxa-5,9,14,17,20-pentaazabicyclo[21.3.1]heptacosa-1(27),23,25-triene-4,15,18,21-tetrone

  • Molecular FormulaC38H52N6O7
  • Average mass704.856 Da
  • Monoisotopic mass704.389771 Da
  • ChemSpider ID62731271

  • 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]-9-[3-(1H-indol-3-yl)propanoyl]-19-isobutyl-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]-9-[3-(1H-indol-3-yl)propanoyl]-19-isobutyl-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]-9-[3-(1H-indol-3-yl)propanoyl]-19-isobutyl-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]-9-[3-(1H-indol-3-yl)-1-oxopropyl]-19-(2-methylpropyl)-, (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: 1091.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.8±3.0 kJ/mol
Flash Point: 613.7±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 192.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.88
ACD/KOC (pH 5.5): 228.63
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.88
ACD/KOC (pH 7.4): 228.63
Polar Surface Area: 182 Å2
Polarizability: 76.4±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 615.0±3.0 cm3

Click to predict properties on the Chemicalize site


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