ChemSpider 2D Image | (6Z,9Z,21R,33R)-33-[(9Z)-9-Hexadecenoyloxy]-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-diphosphatripentaconta-6,9-dien-21-yl (9Z,12Z)-9,12-octadeca dienoate | C79H144O17P2

(6Z,9Z,21R,33R)-33-[(9Z)-9-Hexadecenoyloxy]-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24λ5,30λ5-diphosphatripentaconta-6,9-dien-21-yl (9Z,12Z)-9,12-octadeca dienoate

  • Molecular FormulaC79H144O17P2
  • Average mass1427.926 Da
  • Monoisotopic mass1426.987915 Da
  • ChemSpider ID74855394

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6Z,9Z,21R,33R)-33-[(9Z)-9-Hexadecenoyloxy]-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24λ5,30λ5-diphosphatripentaconta-6,9-dien-21-yl (9Z,12Z)-9,12-octadeca dienoate [ACD/IUPAC Name]
(6Z,9Z,21R,33R)-33-[(9Z)-9-Hexadecenoyloxy]-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24λ5,30λ5-diphosphatripentaconta-6,9-dien-21-yl-(9Z,12Z)-9,12-octadeca dienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (6Z,9Z,21R,33R)-33-[(9Z)-9-hexadecenoyloxy]-24,27,30-trihydroxy-18,36-dioxo-24,30-dioxydo-19,23,25,29,31,35-hexaoxa-24λ5,30λ5-diphosphatripentaconta-6,9 -dién-21-yle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (1R)-2-[[hydroxy[2-hydroxy-3-[[hydroxy[(2R)-2-[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]-3-[(1-oxooctadecyl)oxy]propoxy]phosphinyl]oxy]propoxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9, 12-octadecadien-1-yl]oxy]methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy((2S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy][(2S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1129.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 188.0±6.0 kJ/mol
Flash Point: 636.8±37.1 °C
Index of Refraction: 1.492
Molar Refractivity: 400.6±0.3 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 79
#Rule of 5 Violations: 3
ACD/LogP: 28.96
ACD/LogD (pH 5.5): 20.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 20.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 257 Å2
Polarizability: 158.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 1382.0±3.0 cm3

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