ChemSpider 2D Image | Methyl (5R)-5-[(3R,7R,10S,12S,13R)-3,7,12-triacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate | C32H50O8

Methyl (5R)-5-[(3R,7R,10S,12S,13R)-3,7,12-triacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate

  • Molecular FormulaC32H50O8
  • Average mass562.735 Da
  • Monoisotopic mass562.350586 Da
  • ChemSpider ID4933528

  • defined stereocentres - 6 of 11 defined stereocentres

More details:

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

(5R)-5-[(3R,7R,10S,12S,13R)-3,7,12-Triacétoxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]hexanoate de méthyle [French] [ACD/IUPAC Name]
Methyl (5R)-5-[(3R,7R,10S,12S,13R)-3,7,12-triacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate [ACD/IUPAC Name]
Methyl-(5R)-5-[(3R,7R,10S,12S,13R)-3,7,12-triacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoat [German] [ACD/IUPAC Name]
Homocholic acid, acetate-methyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 239.9±30.2 °C
Index of Refraction: 1.517
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22074.95
ACD/KOC (pH 5.5): 44766.12
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22074.95
ACD/KOC (pH 7.4): 44766.12
Polar Surface Area: 105 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 493.8±5.0 cm3

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