ChemSpider 2D Image | (3beta,5alpha,6alpha,7alpha,22E)-3-Hydroxy-5,6-epoxyergosta-8(14),22-dien-7-yl (9Z,12Z)-9,12-octadecadienoate | C46H74O4

(3β,5α,6α,7α,22E)-3-Hydroxy-5,6-epoxyergosta-8(14),22-dien-7-yl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC46H74O4
  • Average mass691.077 Da
  • Monoisotopic mass690.558716 Da
  • ChemSpider ID58133362

  • 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,7α,22E)-3-Hydroxy-5,6-epoxyergosta-8(14),22-dien-7-yl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(3β,5α,6α,7α,22E)-3-Hydroxy-5,6-epoxyergosta-8(14),22-dien-7-yl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (3β,5α,6α,7α,22E)-3-hydroxy-5,6-époxyergosta-8(14),22-dién-7-yle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (3β,5α,6α,7α,22E)-5,6-epoxy-3-hydroxyergosta-8(14),22-dien-7-yl ester, (9Z,12Z)- [ACD/Index Name]
Erinarol B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 726.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 202.0±26.4 °C
Index of Refraction: 1.539
Molar Refractivity: 209.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 14.69
ACD/LogD (pH 5.5): 13.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 59 Å2
Polarizability: 82.9±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 667.4±5.0 cm3

Click to predict properties on the Chemicalize site


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