ChemSpider 2D Image | (2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propyl stearate | C38H62O4

(2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propyl stearate

  • Molecular FormulaC38H62O4
  • Average mass582.896 Da
  • Monoisotopic mass582.464783 Da
  • ChemSpider ID78438409

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propyl stearate [ACD/IUPAC Name]
(2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (2S)-2-[(3aR,5aR,6S)-8-formyl-2,3,3a,4,5,5a,6,7-octahydro-6-hydroxy-3a,5a-dimethylcyclohept[e]inden-1-yl]propyl ester [ACD/Index Name]
Stéarate de (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-diméthyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indén-1-yl]propyle [French] [ACD/IUPAC Name]
19-O-stearoylsarcodonin A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 682.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.5±6.0 kJ/mol
Flash Point: 199.6±23.6 °C
Index of Refraction: 1.524
Molar Refractivity: 174.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 12.25
ACD/LogD (pH 5.5): 12.01
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.01
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 64 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 570.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement