ChemSpider 2D Image | (7Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24lambda~5~,30lambda~5~-diphosphatriacont-7-en-21-yl (9Z)-9-octadecenoate | C42H80O13P2

(7Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacont-7-en-21-yl (9Z)-9-octadecenoate

  • Molecular FormulaC42H80O13P2
  • Average mass855.024 Da
  • Monoisotopic mass854.507385 Da
  • ChemSpider ID35032699

  • 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

(7Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacont-7-en-21-yl (9Z)-9-octadecenoate [ACD/IUPAC Name]
(7Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacont-7-en-21-yl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Octadécénoate de (7Z,21R,27S)-24,27,30,30-tétrahydroxy-18-oxo-24,30-dioxydo-19,23,25,29-tétraoxa-24λ5,30λ5-diphosphatriacont-7-én-21-yle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (1R)-2-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (9Z)- [ACD/Index Name]
(2S)-2-HYDROXY-3-{[HYDROXY((2R)-3-[(11Z)-OCTADEC-11-ENOYLOXY]-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY)PHOSPHORYL]OXY}PROPOXYPHOSPHONIC ACID
(2S)-2-hydroxy-3-{[hydroxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphoryl]oxy}propoxyphosphonic acid
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
1-Vaccenoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid
PGP(18:1(11Z)/18:1(9Z))
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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: 862.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.4±6.0 kJ/mol
Flash Point: 475.4±37.1 °C
Index of Refraction: 1.494
Molar Refractivity: 225.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 3
ACD/LogP: 13.59
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 1791.46
ACD/KOC (pH 5.5): 375.78
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 336.06
ACD/KOC (pH 7.4): 70.49
Polar Surface Area: 215 Å2
Polarizability: 89.3±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 774.2±3.0 cm3

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