ChemSpider 2D Image | (11beta)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate | C36H50O6

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate

  • Molecular FormulaC36H50O6
  • Average mass578.779 Da
  • Monoisotopic mass578.360718 Da
  • ChemSpider ID67025899

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoat [German] [ACD/IUPAC Name]
(2E,6E)-3,7,11-Triméthyl-2,6,10-dodécatriénoate de (11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-, (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester, (2E,6E)- [ACD/Index Name]
pnf21

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

Density: 1.2±0.1 g/cm3
Boiling Point: 712.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.0±6.0 kJ/mol
Flash Point: 217.5±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 164.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 150940.02
ACD/KOC (pH 5.5): 177241.41
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 150938.19
ACD/KOC (pH 7.4): 177239.27
Polar Surface Area: 101 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 501.2±5.0 cm3

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