ChemSpider 2D Image | 2-Methyl-2-propanyl (1S,2R,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-6-{4-[(4-methoxybenzyl)oxy]butyl}-5,6'-dioxodihydro-4'H,11H-spiro[6,11-diazatricyclo[5.4.0.0~4,8~]undecane-2,3'-pyran]-11-carboxylate | C34H48N2O9

2-Methyl-2-propanyl (1S,2R,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-6-{4-[(4-methoxybenzyl)oxy]butyl}-5,6'-dioxodihydro-4'H,11H-spiro[6,11-diazatricyclo[5.4.0.04,8]undecane-2,3'-pyran]-11-carboxylate

  • Molecular FormulaC34H48N2O9
  • Average mass628.753 Da
  • Monoisotopic mass628.335999 Da
  • ChemSpider ID9127517

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Methyl-2-propanyl (1S,2R,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-6-{4-[(4-methoxybenzyl)oxy]butyl}-5,6'-dioxodihydro-4'H,11H-spiro[6,11-diazatricyclo[5.4.0.04,8]undecane-2,3'-pyran]-11-carboxylate [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 758.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 412.3±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 165.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.09
ACD/KOC (pH 5.5): 2568.15
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.09
ACD/KOC (pH 7.4): 2568.15
Polar Surface Area: 121 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 502.3±5.0 cm3

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