ChemSpider 2D Image | (3beta,5alpha,6alpha,22E)-5,6-Dihydroxyergosta-7,22-dien-3-yl (9Z,12Z)-9,12-octadecadienoate | C46H76O4

(3β,5α,6α,22E)-5,6-Dihydroxyergosta-7,22-dien-3-yl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC46H76O4
  • Average mass693.093 Da
  • Monoisotopic mass692.574341 Da
  • ChemSpider ID58133364

  • 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 (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(3β,5α,6α,22E)-5,6-Dihydroxyergosta-7,22-dien-3-yl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (3β,5α,6α,22E)-5,6-dihydroxyergosta-7,22-dién-3-yle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (3β,5α,6α,22E)-5,6-dihydroxyergosta-7,22-dien-3-yl ester, (9Z,12Z)- [ACD/Index Name]
Erinarol D

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

Density: 1.0±0.1 g/cm3
Boiling Point: 715.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.5±6.0 kJ/mol
Flash Point: 196.4±26.4 °C
Index of Refraction: 1.535
Molar Refractivity: 211.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 15.24
ACD/LogD (pH 5.5): 13.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.57
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: 42.9±5.0 dyne/cm
Molar Volume: 677.6±5.0 cm3

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