ChemSpider 2D Image | (2R)-2-[(3R,4S,8S,10S,11R,14S,16S,17S)-3,11-Dihydroxy-4,8,10,14-tetramethyl-16-(propionyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-hexenoic acid | C31H50O6

(2R)-2-[(3R,4S,8S,10S,11R,14S,16S,17S)-3,11-Dihydroxy-4,8,10,14-tetramethyl-16-(propionyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-hexenoic acid

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID8003721

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(2R)-2-[(3R,4S,8S,10S,11R,14S,16S,17S)-3,11-Dihydroxy-4,8,10,14-tetramethyl-16-(propionyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-hexenoic acid [ACD/IUPAC Name]
(2R)-2-[(3R,4S,8S,10S,11R,14S,16S,17S)-3,11-Dihydroxy-4,8,10,14-tetramethyl-16-(propionyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-hexensäure [German] [ACD/IUPAC Name]
4-Hexenoic acid, 2-[(3α,4α,8α,9ξ,11α,13ξ,14β,16β,17β)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(1-oxopropoxy)gonan-17-yl]-5-methyl-, (2R)- [ACD/Index Name]
Acide (2R)-2-[(3R,4S,8S,10S,11R,14S,16S,17S)-3,11-dihydroxy-4,8,10,14-tétraméthyl-16-(propionyloxy)hexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-5-méthyl-4-hexénoïque [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: 624.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 192.7±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 143.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1093.93
ACD/KOC (pH 5.5): 2745.83
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 17.19
ACD/KOC (pH 7.4): 43.15
Polar Surface Area: 104 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 451.6±5.0 cm3

Click to predict properties on the Chemicalize site


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