ChemSpider 2D Image | (21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaheptacosan-21-yl (9Z,12Z)-9,12-heptadecadienoate | C40H78NO7P

(21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24λ5-phosphaheptacosan-21-yl (9Z,12Z)-9,12-heptadecadienoate

  • Molecular FormulaC40H78NO7P
  • Average mass716.024 Da
  • Monoisotopic mass715.551575 Da
  • ChemSpider ID113375925

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24λ5-phosphaheptacosan-21-yl (9Z,12Z)-9,12-heptadecadienoate [ACD/IUPAC Name]
(21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24λ5-phosphaheptacosan-21-yl-(9Z,12Z)-9,12-heptadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Heptadécadiénoate de (21R)-27-amino-24-hydroxy-24-oxydo-19,23,25-trioxa-24λ5-phosphaheptacosan-21-yle [French] [ACD/IUPAC Name]
9,12-Heptadecadienoic acid, (1R)-2-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-1-[(octadecyloxy)methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
1-octadecyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphoethanolamine
PE(O-18:0/17:2(9Z,12Z))
PE(O-18:0/17:2)
PE(O-35:2)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 739.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 117.3±6.0 kJ/mol
Flash Point: 400.8±35.7 °C
Index of Refraction: 1.482
Molar Refractivity: 206.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 2
ACD/LogP: 14.77
ACD/LogD (pH 5.5): 9.63
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 296888.13
ACD/LogD (pH 7.4): 9.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 239740.64
Polar Surface Area: 127 Å2
Polarizability: 81.8±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 724.3±3.0 cm3

Click to predict properties on the Chemicalize site


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