ChemSpider 2D Image | Ethyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate (non-preferred name) | C29H46O4

Ethyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate (non-preferred name)

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID48063750
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-Acétoxy-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]hexanoate d'éthyle (non-preferred name) [French] [ACD/IUPAC Name]
Ethyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate (non-preferred name) [ACD/IUPAC Name]
Ethyl-(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoat (non-preferred name) [German] [ACD/IUPAC Name]
(3??)-3-(Acetyloxy)-chol-5-ene-24-carboxylic Acid Ethyl Ester
(3β)-3-(Acetyloxy)-chol-5-ene-24-carboxylic Acid Ethyl Ester
(3β)-3-(acetyloxy)-chol-5-ene-24-carboxylic acid ethyl ester
(R)-ethyl 5-((3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hexanoate
75861-02-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 519.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.6±23.8 °C
Index of Refraction: 1.521
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.72
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 438963.00
ACD/KOC (pH 5.5): 380558.94
ACD/LogD (pH 7.4): 7.73
ACD/BCF (pH 7.4): 438963.00
ACD/KOC (pH 7.4): 380558.94
Polar Surface Area: 53 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 431.4±5.0 cm3

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