ChemSpider 2D Image | (2R,16Z)-N-[(2S,3S,4R)-1-(beta-D-Glucopyranosyloxy)-3,4-dihydroxy-9-methyl-2-hexadecanyl]-2-hydroxy-16-docosenamide | C45H87NO10

(2R,16Z)-N-[(2S,3S,4R)-1-(β-D-Glucopyranosyloxy)-3,4-dihydroxy-9-methyl-2-hexadecanyl]-2-hydroxy-16-docosenamide

  • Molecular FormulaC45H87NO10
  • Average mass802.173 Da
  • Monoisotopic mass801.632996 Da
  • ChemSpider ID44210960

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2R,16Z)-N-[(2S,3S,4R)-1-(β-D-Glucopyranosyloxy)-3,4-dihydroxy-9-methyl-2-hexadecanyl]-2-hydroxy-16-docosenamid [German] [ACD/IUPAC Name]
(2R,16Z)-N-[(2S,3S,4R)-1-(β-D-Glucopyranosyloxy)-3,4-dihydroxy-9-methyl-2-hexadecanyl]-2-hydroxy-16-docosenamide [ACD/IUPAC Name]
(2R,16Z)-N-[(2S,3S,4R)-1-(β-D-Glucopyranosyloxy)-3,4-dihydroxy-9-méthyl-2-hexadécanyl]-2-hydroxy-16-docosénamide [French] [ACD/IUPAC Name]
16-Docosenamide, N-[(1S,2S,3R)-1-[(β-D-glucopyranosyloxy)methyl]-2,3-dihydroxy-8-methylpentadecyl]-2-hydroxy-, (2R,16Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 926.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.9±6.0 kJ/mol
Flash Point: 514.2±34.3 °C
Index of Refraction: 1.526
Molar Refractivity: 226.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.08
ACD/LogD (pH 5.5): 9.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3786542.00
ACD/LogD (pH 7.4): 9.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3786508.75
Polar Surface Area: 189 Å2
Polarizability: 89.6±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 737.0±5.0 cm3

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