ChemSpider 2D Image | Ethyl (3alpha,5beta,7beta,22R,23R)-3,7-dihydroxy-22,24-cyclocholane-23-carboxylate | C27H44O4

Ethyl (3α,5β,7β,22R,23R)-3,7-dihydroxy-22,24-cyclocholane-23-carboxylate

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID57523481

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3α,5β,7β,22R,23R)-3,7-Dihydroxy-22,24-cyclocholane-23-carboxylate d'éthyle [French] [ACD/IUPAC Name]
22,24-Cyclocholane-23-carboxylic acid, 3,7-dihydroxy-, ethyl ester, (3α,5β,7β,22R,23R)- [ACD/Index Name]
Ethyl (3α,5β,7β,22R,23R)-3,7-dihydroxy-22,24-cyclocholane-23-carboxylate [ACD/IUPAC Name]
Ethyl-(3α,5β,7β,22R,23R)-3,7-dihydroxy-22,24-cyclocholan-23-carboxylat [German] [ACD/IUPAC Name]
3,7-dihydroxy-22,23-methylenecholan-24-oic acid
89414-91-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 533.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 169.2±16.7 °C
Index of Refraction: 1.547
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2737.20
ACD/KOC (pH 5.5): 10046.60
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2737.20
ACD/KOC (pH 7.4): 10046.60
Polar Surface Area: 67 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 383.6±3.0 cm3

Click to predict properties on the Chemicalize site


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