ChemSpider 2D Image | (2R,8S)-2-{[(3Z)-5-{(1S,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-1-octen-1-yl]cyclopentyl}-3-pentenoyl]oxy}-5,8,11,11-tetrahydroxy-5,11-dioxido-4,6,10-trioxa-5lambda~5~,11lambda~5~-diphosphaundec- 1-yl 19-methylicosanoate | C45H84O16P2

(2R,8S)-2-{[(3Z)-5-{(1S,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-1-octen-1-yl]cyclopentyl}-3-pentenoyl]oxy}-5,8,11,11-tetrahydroxy-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec- 1-yl 19-methylicosanoate

  • Molecular FormulaC45H84O16P2
  • Average mass943.086 Da
  • Monoisotopic mass942.523438 Da
  • ChemSpider ID128428667

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,8S)-2-{[(3Z)-5-{(1S,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-1-octen-1-yl]cyclopentyl}-3-pentenoyl]oxy}-5,8,11,11-tetrahydroxy-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec- 1-yl 19-methylicosanoate [ACD/IUPAC Name]
(2R,8S)-2-{[(3Z)-5-{(1S,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-1-octen-1-yl]cyclopentyl}-3-pentenoyl]oxy}-5,8,11,11-tetrahydroxy-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec- 1-yl-19-methylicosanoat [German] [ACD/IUPAC Name]
19-Méthylicosanoate de (2R,8S)-2-{[(3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-1-octén-1-yl]cyclopentyl}-3-pentenoyl]oxy}-5,8,11,11-tétrahydroxy-5,11-dioxydo-4,6,10-trioxa-5λ5,11la mbda5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
Eicosanoic acid, 19-methyl-, (2R)-2-[[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-1-octen-1-yl]cyclopentyl]-1-oxo-3-penten-1-yl]oxy]-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]pho sphinyl]oxy]propyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 955.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.8±6.0 kJ/mol
Flash Point: 531.7±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 243.6±0.3 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability: 96.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 790.9±3.0 cm3

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