ChemSpider 2D Image | (3beta,22E)-Ergosta-5,7,22-trien-3-yl (9Z)-9-hexadecenoate | C44H72O2

(3β,22E)-Ergosta-5,7,22-trien-3-yl (9Z)-9-hexadecenoate

  • Molecular FormulaC44H72O2
  • Average mass633.041 Da
  • Monoisotopic mass632.553223 Da
  • ChemSpider ID23107001
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,22E)-Ergosta-5,7,22-trien-3-yl (9Z)-9-hexadecenoate [ACD/IUPAC Name]
(3β,22E)-Ergosta-5,7,22-trien-3-yl-(9Z)-9-hexadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Hexadécénoate de (3β,22E)-ergosta-5,7,22-trién-3-yle [French] [ACD/IUPAC Name]
9-Hexadecenoic acid, (3β,22E)-ergosta-5,7,22-trien-3-yl ester, (9Z)- [ACD/Index Name]
(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-yl (9Z)-hexadec-9-enoate
(22E)-ergosta-5,7,22-trien-3β-yl (9Z)-hexadec-9-enoate
(3β,22E)-ergosta-5,7,22-trien-3-yl (9Z)-hexadec-9-enoate
22E-ergosta-5,7,22-trien-3β-yl (9Z)-hexadec-9-enoate
ergosta-5,7,22E-trien-3β-yl (9Z)-hexadec-9-enoate

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 671.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 360.2±19.0 °C
Index of Refraction: 1.523
Molar Refractivity: 198.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 17.08
ACD/LogD (pH 5.5): 15.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 650.1±5.0 cm3

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