ChemSpider 2D Image | phosphatidyl (3,5) inositol biphosphate | C41H81O19P3

phosphatidyl (3,5) inositol biphosphate

  • Molecular FormulaC41H81O19P3
  • Average mass970.992 Da
  • Monoisotopic mass970.458496 Da
  • ChemSpider ID559047
  • defined stereocentres - 5 of 7 defined stereocentres


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

(2R)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-dihexadecanoat [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dihexadecanoate [ACD/IUPAC Name]
Dihexadécanoate de (2R)-3-[(hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, (1R)-2-[[hydroxy[[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester [ACD/Index Name]
phosphatidyl (3,5) inositol biphosphate
[(1S,2R,4R,5R)-3-{[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY(HYDROXY)PHOSPHORYL]OXY}-2,4,6-TRIHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXYPHOSPHONIC ACID
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
1,2-diyl dihexadecanoate
214282-36-7 [RN]
3,5-bis(dihydrogen phosphate) (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CMC_12108 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 995.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.6±6.0 kJ/mol
Flash Point: 556.1±37.1 °C
Index of Refraction: 1.522
Molar Refractivity: 232.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 11.97
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 26.74
ACD/KOC (pH 5.5): 9.28
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 92.3±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 763.0±5.0 cm3

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