ChemSpider 2D Image | (1S,4S,7R,10S,13S)-7-Isobutyl-4,10-diisopropyl-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone | C22H37N5O5S2

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

  • Molecular FormulaC22H37N5O5S2
  • Average mass515.690 Da
  • Monoisotopic mass515.223633 Da
  • ChemSpider ID78436211

  • 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-4,10-diisopropyl-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-4,10-diisopropyl-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-4,10-diisopropyl-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadécane-3,6,9,12,18-pentone [French] [ACD/IUPAC Name]
Malformin A2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 921.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 511.0±34.3 °C
Index of Refraction: 1.498
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.10
ACD/KOC (pH 5.5): 155.43
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.10
ACD/KOC (pH 7.4): 155.43
Polar Surface Area: 196 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 454.9±3.0 cm3

Click to predict properties on the Chemicalize site


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