ChemSpider 2D Image | (21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24lambda~5~,30lambda~5~-diphosphatriacontan-21-yl (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-icosatetra enoate | C45H82O16P2

(21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacontan-21-yl (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-icosatetra enoate

  • Molecular FormulaC45H82O16P2
  • Average mass941.070 Da
  • Monoisotopic mass940.507813 Da
  • ChemSpider ID117229197

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacontan-21-yl (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-icosatetra ; enoate [ACD/IUPAC Name]
(21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacontan-21-yl-(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-icosatetra ; enoat [German] [ACD/IUPAC Name]
(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-Trihydroxy-7,9,11,13-icosatétraénoate de (21R,27S)-24,27,30,30-tétrahydroxy-2-méthyl-18-oxo-24,30-dioxydo-19,23,25,29-tétraoxa-24λ5,30λ5-diphosphatriacon tan-21-yle [French] [ACD/IUPAC Name]
7,9,11,13-Eicosatetraenoic acid, 5,6,15-trihydroxy-, (1R)-2-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-1-[[(17-methyl-1-oxooctadecyl)oxy]methyl]ethyl ester, (5S,6S,7E,9E,11Z,13E, 15S)- [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: 972.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.6±6.0 kJ/mol
Flash Point: 541.9±37.1 °C
Index of Refraction: 1.518
Molar Refractivity: 243.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 9.18
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): 0.92
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: 48.6±3.0 dyne/cm
Molar Volume: 804.9±3.0 cm3

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