ChemSpider 2D Image | (3E,5R)-5-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-Dihydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-hexen-1-yl acetate | C28H44O5

(3E,5R)-5-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-Dihydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-hexen-1-yl acetate

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID32674965

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3E,5R)-5-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-Dihydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-hexen-1-yl acetate [ACD/IUPAC Name]
(3E,5R)-5-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-Dihydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-hexen-1-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3E,5R)-5-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-diméthyl-6-oxohexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2-méthyl-3-hexén-1-yle [French] [ACD/IUPAC Name]
echrebsteroid D

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 181.2±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 128.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2560.40
ACD/KOC (pH 5.5): 9577.74
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2560.39
ACD/KOC (pH 7.4): 9577.68
Polar Surface Area: 84 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 408.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement