ChemSpider 2D Image | (1S,4'S,5R,13R,14S,17S)-10,17-Dimethoxy-4-methyl-4'-[(4-methylphenyl)sulfonyl]-4'H-spiro[12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10-triene-14,5'-[1,3]oxazole] | C28H32N2O6S

(1S,4'S,5R,13R,14S,17S)-10,17-Dimethoxy-4-methyl-4'-[(4-methylphenyl)sulfonyl]-4'H-spiro[12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-14,5'-[1,3]oxazole]

  • Molecular FormulaC28H32N2O6S
  • Average mass524.628 Da
  • Monoisotopic mass524.198120 Da
  • ChemSpider ID30658448

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,4'S,5R,13R,14S,17S)-10,17-Dimethoxy-4-methyl-4'-[(4-methylphenyl)sulfonyl]-4'H-spiro[12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-14,5'-[1,3]oxazole] [ACD/IUPAC 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: 692.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 372.5±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 136.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.80
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 14.37
ACD/KOC (pH 7.4): 142.48
Polar Surface Area: 95 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 357.5±7.0 cm3

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