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Search term: C1[C@]2([C@@H](C[C@@H]([C@H]1O)OP(=O)([O-])[O-])C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3alpha,9xi,22R)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yl dihydrogen phosphate | C27H45O10P

(2β,3α,9ξ,22R)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yl dihydrogen phosphate

  • Molecular FormulaC27H45O10P
  • Average mass560.614 Da
  • Monoisotopic mass560.275024 Da
  • ChemSpider ID10146918

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2β,3α,9ξ,22R)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yl dihydrogen phosphate [ACD/IUPAC Name]
(2β,3α,9ξ,22R)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yldihydrogenphosphat [German] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,14,20,22,25-pentahydroxy-3-(phosphonooxy)-, (2β,3α,9ξ,22R)- [ACD/Index Name]
Dihydrogénophosphate de (2β,3α,9ξ,22R)-2,14,20,22,25-pentahydroxy-6-oxocholest-7-én-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 797.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.1±6.0 kJ/mol
Flash Point: 435.9±35.7 °C
Index of Refraction: 1.599
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -4.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 403.7±5.0 cm3

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