ChemSpider 2D Image | (4R,11R,17S)-4,17-Diisopropyl-7,11-dimethyl-13-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-6-oxa-19-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1~5,8~]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione | C27H37N7O6S

(4R,11R,17S)-4,17-Diisopropyl-7,11-dimethyl-13-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-6-oxa-19-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

  • Molecular FormulaC27H37N7O6S
  • Average mass587.691 Da
  • Monoisotopic mass587.252625 Da
  • ChemSpider ID114948241

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,11R,17S)-4,17-Diisopropyl-7,11-dimethyl-13-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-6-oxa-19-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-2,9,15-trion [German] [ACD/IUPAC Name]
(4R,11R,17S)-4,17-Diisopropyl-7,11-dimethyl-13-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-6-oxa-19-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione [ACD/IUPAC Name]
(4R,11R,17S)-4,17-Diisopropyl-7,11-diméthyl-13-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-6-oxa-19-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tétraène-2,9,15-trione [French] [ACD/IUPAC Name]
6-Oxa-19-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21),20-tetraene-2,9,15-trione, 7,11-dimethyl-4,17-bis(1-methylethyl)-13-[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]-, (4R,11R,1 7S)- [ACD/Index 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: 992.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.9±3.0 kJ/mol
Flash Point: 553.8±34.3 °C
Index of Refraction: 1.532
Molar Refractivity: 148.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -3.20
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.17
Polar Surface Area: 204 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 479.9±3.0 cm3

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