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Search term: C1[C@]2([C@@H](C[C@@H]([C@H]1OP(=O)([O-])[O-])O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3alpha,9xi,20R)-3,14,20,25-Tetrahydroxy-6-oxocholest-7-en-2-yl dihydrogen phosphate | C27H45O9P

(2β,3α,9ξ,20R)-3,14,20,25-Tetrahydroxy-6-oxocholest-7-en-2-yl dihydrogen phosphate

  • Molecular FormulaC27H45O9P
  • Average mass544.615 Da
  • Monoisotopic mass544.280090 Da
  • ChemSpider ID10146810

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2β,3α,9ξ,20R)-3,14,20,25-Tetrahydroxy-6-oxocholest-7-en-2-yl dihydrogen phosphate [ACD/IUPAC Name]
(2β,3α,9ξ,20R)-3,14,20,25-Tetrahydroxy-6-oxocholest-7-en-2-yldihydrogenphosphat [German] [ACD/IUPAC Name]
Cholest-7-en-6-one, 3,14,20,25-tetrahydroxy-2-(phosphonooxy)-, (2β,3α,9ξ,20R)- [ACD/Index Name]
Dihydrogénophosphate de (2β,3α,9ξ,20R)-3,14,20,25-tétrahydroxy-6-oxocholest-7-én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 761.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.5±6.0 kJ/mol
Flash Point: 414.2±35.7 °C
Index of Refraction: 1.587
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -2.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 405.8±5.0 cm3

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