ChemSpider 2D Image | (2R,3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-methyl-2-heptadecanyl]-2,3-dihydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-one | C37H66O5

(2R,3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-methyl-2-heptadecanyl]-2,3-dihydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-one

  • Molecular FormulaC37H66O5
  • Average mass590.917 Da
  • Monoisotopic mass590.491028 Da
  • ChemSpider ID8968857

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(2R,3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-methyl-2-heptadecanyl]-2,3-dihydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-on [German] [ACD/IUPAC Name]
(2R,3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-methyl-2-heptadecanyl]-2,3-dihydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-one [ACD/IUPAC Name]
(2R,3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-méthyl-2-heptadécanyl]-2,3-dihydroxy-10,13-diméthylhexadécahydro-6H-cyclopenta[a]phénanthrén-6-one [French] [ACD/IUPAC 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: 690.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.7±6.0 kJ/mol
Flash Point: 385.3±28.0 °C
Index of Refraction: 1.524
Molar Refractivity: 171.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 8.40
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 886565.81
ACD/LogD (pH 7.4): 8.40
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 886565.81
Polar Surface Area: 98 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 560.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement