ChemSpider 2D Image | (6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24lambda~5~,30lambda~5~-diphosphatriaconta-6,9,12-trien-21-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate | C42H72O13P2

(6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriaconta-6,9,12-trien-21-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate

  • Molecular FormulaC42H72O13P2
  • Average mass846.961 Da
  • Monoisotopic mass846.444824 Da
  • ChemSpider ID35032745

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6Z,9Z,12Z)-6,9,12-Octadécatriénoate de (2R,8S)-5,8,11,11-tétrahydroxy-2-[(6Z,9Z,12Z)-6,9,12-octadecatrienoyloxy]-5,11-dioxydo-4,6,10-trioxa-5λ5,11λ5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
(6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriaconta-6,9,12-trien-21-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate [ACD/IUPAC Name]
(6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriaconta-6,9,12-trien-21-yl-(6Z,9Z,12Z)-6,9,12-octadecatrienoat [German] [ACD/IUPAC Name]
6,9,12-Octadecatrienoic acid, (1R)-2-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-1-[[[(6Z,9Z,12Z)-1-oxo-6,9,12-octadecatrien-1-yl]oxy]methyl]ethyl ester, (6Z,9Z,12Z)- [ACD/Index Name]
(2S)-3-{[(2R)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
[(2S)-3-({[(2R)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
1,2-Dig-linolenoyl-rac-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid
PGP(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
PGP(18:3/18:3)
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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: 1.1±0.1 g/cm3
Boiling Point: 862.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.5±6.0 kJ/mol
Flash Point: 475.5±37.1 °C
Index of Refraction: 1.515
Molar Refractivity: 225.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: 11.33
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 32.05
ACD/KOC (pH 5.5): 21.09
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 3.96
Polar Surface Area: 215 Å2
Polarizability: 89.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 748.6±3.0 cm3

Click to predict properties on the Chemicalize site


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