ChemSpider 2D Image | (1S,4S,7R,10S,13S)-7-Isobutyl-10-isopropyl-4-methyl-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone | C20H33N5O5S2

(1S,4S,7R,10S,13S)-7-Isobutyl-10-isopropyl-4-methyl-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

  • Molecular FormulaC20H33N5O5S2
  • Average mass487.637 Da
  • Monoisotopic mass487.192322 Da
  • ChemSpider ID76823710

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,4S,7R,10S,13S)-7-Isobutyl-10-isopropyl-4-methyl-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecan-3,6,9,12,18-penton [German] [ACD/IUPAC Name]
(1S,4S,7R,10S,13S)-7-Isobutyl-10-isopropyl-4-methyl-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone [ACD/IUPAC Name]
(1S,4S,7R,10S,13S)-7-Isobutyl-10-isopropyl-4-méthyl-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadécane-3,6,9,12,18-pentone [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 931.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 517.2±34.3 °C
Index of Refraction: 1.500
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 58.84
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 58.84
Polar Surface Area: 196 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 422.7±3.0 cm3

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