ChemSpider 2D Image | (3beta,5alpha,6alpha,22E)-5,6-Dihydroxyergosta-7,22-dien-3-yl stearate | C46H80O4

(3β,5α,6α,22E)-5,6-Dihydroxyergosta-7,22-dien-3-yl stearate

  • Molecular FormulaC46H80O4
  • Average mass697.125 Da
  • Monoisotopic mass696.605652 Da
  • ChemSpider ID58133365

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,6α,22E)-5,6-Dihydroxyergosta-7,22-dien-3-yl stearate [ACD/IUPAC Name]
(3β,5α,6α,22E)-5,6-Dihydroxyergosta-7,22-dien-3-ylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (3β,5α,6α,22E)-5,6-dihydroxyergosta-7,22-dien-3-yl ester [ACD/Index Name]
Stéarate de (3β,5α,6α,22E)-5,6-dihydroxyergosta-7,22-dién-3-yle [French] [ACD/IUPAC Name]
Erinarol E

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

Density: 1.0±0.1 g/cm3
Boiling Point: 710.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.6±6.0 kJ/mol
Flash Point: 193.0±26.4 °C
Index of Refraction: 1.524
Molar Refractivity: 211.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 2
ACD/LogP: 16.28
ACD/LogD (pH 5.5): 14.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 67 Å2
Polarizability: 83.7±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 690.9±5.0 cm3

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