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Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)OC(=O)CCCCCCCCCCCCCCCCC)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3beta,9xi)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl stearate | C45H78O8

(2β,3β,9ξ)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl stearate

  • Molecular FormulaC45H78O8
  • Average mass747.096 Da
  • Monoisotopic mass746.569641 Da
  • ChemSpider ID10146778

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(2β,3β,9ξ)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl stearate [ACD/IUPAC Name]
(2β,3β,9ξ)-2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-ylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (2β,3β,9ξ)-2,3,14,20,25-pentahydroxy-6-oxocholest-7-en-22-yl ester [ACD/Index Name]
Stéarate de (2β,3β,9ξ)-2,3,14,20,25-pentahydroxy-6-oxocholest-7-én-22-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 832.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.7±6.0 kJ/mol
Flash Point: 235.8±27.8 °C
Index of Refraction: 1.545
Molar Refractivity: 211.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 9.20
ACD/LogD (pH 5.5): 9.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3488354.75
ACD/LogD (pH 7.4): 9.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3488351.00
Polar Surface Area: 145 Å2
Polarizability: 83.8±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 669.3±5.0 cm3

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