Found 2 results

Search term: C47H79O12P (Found by molecular formula)
ChemSpider 2D Image | 1-[(4Z)-4-Hexadecen-1-yloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C47H79O12P

1-[(4Z)-4-Hexadecen-1-yloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC47H79O12P
  • Average mass867.097 Da
  • Monoisotopic mass866.530884 Da
  • ChemSpider ID24608364

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de 1-[(4Z)-4-hexadécén-1-yloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
1-[(4Z)-4-Hexadecen-1-yloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
1-[(4Z)-4-Hexadecen-1-yloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, 2-[(4Z)-4-hexadecen-1-yloxy]-1-[[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]methyl]ethyl ester, (4Z,7 Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
Phosphatidylinositol alkyl 16:1-22:6

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

Density: 1.1±0.1 g/cm3
Boiling Point: 888.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.7±6.0 kJ/mol
Flash Point: 491.3±37.1 °C
Index of Refraction: 1.544
Molar Refractivity: 239.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.89
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 7836.35
ACD/KOC (pH 5.5): 2254.27
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 6746.07
ACD/KOC (pH 7.4): 1940.63
Polar Surface Area: 202 Å2
Polarizability: 95.1±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 759.4±5.0 cm3

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