ChemSpider 2D Image | (5R)-5-[(3R,5S,7R,8R,9S,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid (non-preferred name) | C25H42O4

(5R)-5-[(3R,5S,7R,8R,9S,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid (non-preferred name)

  • Molecular FormulaC25H42O4
  • Average mass406.599 Da
  • Monoisotopic mass406.308319 Da
  • ChemSpider ID58817145

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(5R)-5-[(3R,5S,7R,8R,9S,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid (non-preferred name) [ACD/IUPAC Name]
(5R)-5-[(3R,5S,7R,8R,9S,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (5R)-5-[(3R,5S,7R,8R,9S,14S,17R)-3,7-dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]hexanoïque (non-preferred name) [French] [ACD/IUPAC Name]
38636-78-1 [RN]
Homochenodeoxycholic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 305.1±19.7 °C
Index of Refraction: 1.540
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 125.96
ACD/KOC (pH 5.5): 656.16
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 10.51
Polar Surface Area: 78 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 364.4±3.0 cm3

Click to predict properties on the Chemicalize site


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