ChemSpider 2D Image | (3beta,5alpha,6alpha,9xi,14xi,22E)-3,5-Dihydroxyergosta-7,22-dien-6-yl benzoate | C35H50O4

(3β,5α,6α,9ξ,14ξ,22E)-3,5-Dihydroxyergosta-7,22-dien-6-yl benzoate

  • Molecular FormulaC35H50O4
  • Average mass534.769 Da
  • Monoisotopic mass534.370911 Da
  • ChemSpider ID78436848

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3β,5α,6α,9ξ,14ξ,22E)-3,5-Dihydroxyergosta-7,22-dien-6-yl benzoate [ACD/IUPAC Name]
(3β,5α,6α,9ξ,14ξ,22E)-3,5-Dihydroxyergosta-7,22-dien-6-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3β,5α,6α,9ξ,14ξ,22E)-3,5-dihydroxyergosta-7,22-dién-6-yle [French] [ACD/IUPAC Name]
Ergosta-7,22-diene-3,5,6-triol, 6-benzoate, (3β,5α,6α,9ξ,14ξ,22E)- [ACD/Index Name]
3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 625.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 189.3±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 157.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.76
ACD/LogD (pH 5.5): 8.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 942778.31
ACD/LogD (pH 7.4): 8.45
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 942777.25
Polar Surface Area: 67 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 476.4±5.0 cm3

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