ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-yl phosphate | C36H68NO6P

(2S,3R,4E)-3-Hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-yl phosphate

  • Molecular FormulaC36H68NO6P
  • Average mass641.903 Da
  • Monoisotopic mass641.479492 Da
  • ChemSpider ID34999668
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R,4E)-3-Hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-yl phosphate [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-ylphosphat [German] [ACD/IUPAC Name]
9-Octadecenamide, N-[(1S,2R,3E)-2-hydroxy-1-[(phosphonooxy)methyl]-3-heptadecen-1-yl]-, ion(2-), (9Z)- [ACD/Index Name]
Phosphate de (2S,3R,4E)-3-hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadécén-1-yle [French] [ACD/IUPAC Name]
(2S,3R,4E)-3-hydroxy-2-{[(9Z)-octadec-9-enoyl]amino}octadec-4-en-1-yl phosphate
C-18:1n-9-C1P(2-)
Cer-1-P(d18:1/18:1n-9)(2-)
N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphate
N-oleoylsphing-4-enine 1-phosphate(2-)
N-oleoylsphingosine 1-phosphate(2-)
  • Miscellaneous
    • Chemical Class:

      An N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as oleoyl; major species at pH 7.3. ChEBI CHEBI:85378

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 2
ACD/LogP: 12.87
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 109295.40
ACD/KOC (pH 5.5): 15765.12
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 12647.72
ACD/KOC (pH 7.4): 1824.35
Polar Surface Area: 132 Å2
Polarizability:
Surface Tension:
Molar Volume:

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