ChemSpider 2D Image | cycloxazoline | C27H42N6O6

cycloxazoline

  • Molecular FormulaC27H42N6O6
  • Average mass546.659 Da
  • Monoisotopic mass546.316589 Da
  • ChemSpider ID140316

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4S,7R,8S,11S,14R,15S,18S,21R)-4,11,18-Triisopropyl-7,14,21-trimethyl-6,13,20-trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-trien-2,9,16-trion [German] [ACD/IUPAC Name]
(1S,4S,7R,8S,11S,14R,15S,18S,21R)-4,11,18-Triisopropyl-7,14,21-trimethyl-6,13,20-trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione [ACD/IUPAC Name]
(1S,4S,7R,8S,11S,14R,15S,18S,21R)-4,11,18-Triisopropyl-7,14,21-triméthyl-6,13,20-trioxa-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-5(24),12(23),19(22)-triène-2,9,16-trione [French] [ACD/IUPAC Name]
131998-54-4 [RN]
6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione, 7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18 S,21R)- [ACD/Index Name]
cycloxazoline
westiellamide
6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.1(5,8).1(12,15))tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione, 7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S-(1R*,4R*,7S*,8R*,11R*,14S*,15R*,18R*,21S*))-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486264/
Trisoxazoline

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

Density: 1.4±0.1 g/cm3
Boiling Point: 782.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 426.9±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 140.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.38
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.52
Polar Surface Area: 152 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 384.2±7.0 cm3

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