ChemSpider 2D Image | Methyl 8-({(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}amino)octanoate | C31H53NO3

Methyl 8-({(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}amino)octanoate

  • Molecular FormulaC31H53NO3
  • Average mass487.757 Da
  • Monoisotopic mass487.402557 Da
  • ChemSpider ID23276814

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

8-({(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-Hydroxy-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]propyl}amino)octanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 8-({(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}amino)octanoate [ACD/IUPAC Name]
Methyl-8-({(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}amino)octanoat [German] [ACD/IUPAC Name]
3β-ol-23,24-bisnor-chol-5-en-22-(methyl octanoate) amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL425637/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 576.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 302.5±24.6 °C
Index of Refraction: 1.531
Molar Refractivity: 144.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 98.01
ACD/KOC (pH 5.5): 122.15
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 159.86
ACD/KOC (pH 7.4): 199.25
Polar Surface Area: 59 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 465.5±5.0 cm3

Click to predict properties on the Chemicalize site


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