ChemSpider 2D Image | 3-[(8R,9R,10R,13S,14R,17S)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name) | C22H30O4

3-[(8R,9R,10R,13S,14R,17S)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID114814628

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3-[(8R,9R,10R,13S,14R,17S)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name) [ACD/IUPAC Name]
3-[(8R,9R,10R,13S,14R,17S)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide 3-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-diméthyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-17-yl]propanoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 308.9±26.6 °C
Index of Refraction: 1.588
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 9.14
ACD/KOC (pH 5.5): 93.76
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 75 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 292.9±5.0 cm3

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