ChemSpider 2D Image | (2alpha,3alpha,5alpha,9beta,10alpha,13alpha,14beta,17alpha,20S,22S)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yl acetate | C29H46O8

(2α,3α,5α,9β,10α,13α,14β,17α,20S,22S)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yl acetate

  • Molecular FormulaC29H46O8
  • Average mass522.671 Da
  • Monoisotopic mass522.319275 Da
  • ChemSpider ID82965294

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2α,3α,5α,9β,10α,13α,14β,17α,20S,22S)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yl acetate [ACD/IUPAC Name]
(2α,3α,5α,9β,10α,13α,14β,17α,20S,22S)-2,14,20,22,25-Pentahydroxy-6-oxocholest-7-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2α,3α,5α,9β,10α,13α,14β,17α,20S,22S)-2,14,20,22,25-pentahydroxy-6-oxocholest-7-én-3-yle [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 3-(acetyloxy)-2,14,20,22,25-pentahydroxy-, (2α,3α,5α,9β,10α,13α,14β,17α,20S,22S)- [ACD/Index Name]
[(2R,3S,5S,9S,10S,13S,14R,17R)-2,14-Dihydroxy-10,13-dimethyl-6-oxo-17-[(2S,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
22961-68-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 226.9±26.4 °C
Index of Refraction: 1.580
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 62.51
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.27
ACD/KOC (pH 7.4): 62.51
Polar Surface Area: 145 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 412.9±5.0 cm3

Click to predict properties on the Chemicalize site


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