ChemSpider 2D Image | (1S,4R,9beta)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-one | C30H50O4

(1S,4R,9β)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-one

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID35518532

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,4R,9β)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-on [German] [ACD/IUPAC Name]
(1S,4R,9β)-1,24,25-Trihydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-en-11-one [ACD/IUPAC Name]
(1S,4R,9β)-1,24,25-Trihydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholest-5-én-11-one [French] [ACD/IUPAC Name]
Estr-5-en-11-one, 17-[(1R)-4,5-dihydroxy-1,5-dimethylhexyl]-3-hydroxy-4,4,9,14-tetramethyl-, (3β,9β,10α,17β)- [ACD/Index Name]
Bryodulcosigenin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 594.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 327.6±26.6 °C
Index of Refraction: 1.548
Molar Refractivity: 137.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4553.36
ACD/KOC (pH 5.5): 14461.95
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4553.36
ACD/KOC (pH 7.4): 14461.95
Polar Surface Area: 78 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 431.8±5.0 cm3

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