ChemSpider 2D Image | (4S,7R,8S,11R,18R)-4,11,18-Triisopropyl-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione | C25H34N6O4S2

(4S,7R,8S,11R,18R)-4,11,18-Triisopropyl-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

  • Molecular FormulaC25H34N6O4S2
  • Average mass546.705 Da
  • Monoisotopic mass546.208313 Da
  • ChemSpider ID13183654

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,7R,8S,11R,18R)-4,11,18-Triisopropyl-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaen-2,9,16-trion [German] [ACD/IUPAC Name]
(4S,7R,8S,11R,18R)-4,11,18-Triisopropyl-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione [ACD/IUPAC Name]
(4S,7R,8S,11R,18R)-4,11,18-Triisopropyl-7-méthyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-1(21),5(24),12(23),14,19(22)-pentaène-2,9,16-trione [French] [ACD/IUPAC Name]
6-Oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22),21-pentaene-2,9,16-trione, 7-methyl-4,11,18-tris(1-methylethyl)-, (4S,7R,8S,11R,18R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 836.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 459.4±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 144.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 83.03
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 83.18
Polar Surface Area: 191 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 369.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement