ChemSpider 2D Image | 12-(4-Chloropentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1~6,9~]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate | C27H35ClN2O9S2

12-(4-Chloropentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate

  • Molecular FormulaC27H35ClN2O9S2
  • Average mass631.158 Da
  • Monoisotopic mass630.147278 Da
  • ChemSpider ID40256833

More details:

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

12-(4-Chloropentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate [ACD/IUPAC Name]
12-(4-Chlorpentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl-acetat [German] [ACD/IUPAC Name]
3,11,15-Trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]heneicosa-6(21),8,17(20),19-tetraene-2,10,14-trione, 5-(acetyloxy)-12-(4-chloropentyl)-16-(1-hydroxy-1-methylethyl)-4,4,13-trimethyl- [ACD/Index Name]
Acétate de 12-(4-chloropentyl)-16-(2-hydroxy-2-propanyl)-4,4,13-triméthyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]hénicosa-1(19),6(21),8,17(20)-tétraén-5-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 804.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 440.2±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 152.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 442.00
ACD/KOC (pH 5.5): 2723.92
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 442.00
ACD/KOC (pH 7.4): 2723.92
Polar Surface Area: 208 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 461.4±5.0 cm3

Click to predict properties on the Chemicalize site


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