ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-[(4-{[(8xi,9xi,14xi)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]propanoic acid | C35H49NO10

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-[(4-{[(8ξ,9ξ,14ξ)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]propanoic acid

  • Molecular FormulaC35H49NO10
  • Average mass643.764 Da
  • Monoisotopic mass643.335632 Da
  • ChemSpider ID17469630

  • defined stereocentres - 3 of 8 defined stereocentres

More details:

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

2H-Pyran-4-propanoic acid, tetrahydro-β-[[4-[[(8ξ,9ξ,14ξ)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl]oxy]-1,4-dioxobutyl]amino]-2,2-dimethyl- [ACD/Index Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-[(4-{[(8ξ,9ξ,14ξ)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]propanoic acid [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-[(4-{[(8ξ,9ξ,14ξ)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]propansäure [German] [ACD/IUPAC Name]
Acide 3-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-3-[(4-{[(8ξ,9ξ,14ξ)-17-hydroxy-3,11,20-trioxoprégn-4-én-21-yl]oxy}-4-oxobutanoyl)amino]propanoïque [French] [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: 859.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.9±6.0 kJ/mol
Flash Point: 473.3±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 164.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 24.11
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 498.0±5.0 cm3

Click to predict properties on the Chemicalize site


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