ChemSpider 2D Image | (3alpha,5beta,3'alpha,5'beta)-3,3'-(1,2-Ethynediyl)bis(3-hydroxypregnan-20-one) | C44H66O4

(3α,5β,3'α,5'β)-3,3'-(1,2-Ethynediyl)bis(3-hydroxypregnan-20-one)

  • Molecular FormulaC44H66O4
  • Average mass658.992 Da
  • Monoisotopic mass658.496094 Da
  • ChemSpider ID8874863

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(3α,5β,3'α,5'β)-3,3'-(1,2-Ethindiyl)bis(3-hydroxypregnan-20-on) [German] [ACD/IUPAC Name]
(3α,5β,3'α,5'β)-3,3'-(1,2-Ethynediyl)bis(3-hydroxypregnan-20-one) [ACD/IUPAC Name]
(3α,5β,3'α,5'β)-3,3'-(1,2-Éthynediyl)bis(3-hydroxyprégnan-20-one) [French] [ACD/IUPAC Name]
Pregnan-20-one, 3,3'-(1,2-ethynediyl)bis[3-hydroxy-, (3α,5β,3'α,5'β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 733.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.2±6.0 kJ/mol
Flash Point: 411.3±25.2 °C
Index of Refraction: 1.579
Molar Refractivity: 190.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 9.61
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 674878.44
ACD/KOC (pH 5.5): 517761.72
ACD/LogD (pH 7.4): 7.97
ACD/BCF (pH 7.4): 674875.44
ACD/KOC (pH 7.4): 517759.44
Polar Surface Area: 75 Å2
Polarizability: 75.6±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 573.8±5.0 cm3

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