ChemSpider 2D Image | (2S,5R,8R,13S,17R,21S)-2,5-Dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5lambda~5~-phosphahexacos-1-yl dihydrogen phosphate | C46H96O11P2

(2S,5R,8R,13S,17R,21S)-2,5-Dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5λ5-phosphahexacos-1-yl dihydrogen phosphate

  • Molecular FormulaC46H96O11P2
  • Average mass887.195 Da
  • Monoisotopic mass886.642761 Da
  • ChemSpider ID395881

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,5R,8R,13S,17R,21S)-2,5-Dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5λ5-phosphahexacos-1-yl dihydrogen phosphate [ACD/IUPAC Name]
(2S,5R,8R,13S,17R,21S)-2,5-Dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5λ5-phosphahexacos-1-yldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de (2S,5R,8R,13S,17R,21S)-2,5-dihydroxy-13,17,21,25-tétraméthyl-5-oxydo-8-{[(3S,7R,11S)-3,7,11,15-tétraméthylhexadécyl]oxy}-4,6,10-trioxa-5λ5-phosphahexacos-1-yle [French] [ACD/IUPAC Name]
Phosphoric acid, (2R)-2,3-bis[[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy]propyl (2S)-2-hydroxy-3-(phosphonooxy)propyl ester, (R)- [ACD/Index Name]
DPG
DPHPG
PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECYLOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTER

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

Density: 1.0±0.1 g/cm3
Boiling Point: 849.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.4±6.0 kJ/mol
Flash Point: 467.6±37.1 °C
Index of Refraction: 1.477
Molar Refractivity: 243.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 3
ACD/LogP: 15.95
ACD/LogD (pH 5.5): 8.59
ACD/BCF (pH 5.5): 159191.73
ACD/KOC (pH 5.5): 9328.70
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 29866.18
ACD/KOC (pH 7.4): 1750.17
Polar Surface Area: 181 Å2
Polarizability: 96.5±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 861.7±3.0 cm3

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