Chemical Properties of Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)- (CAS 14773-00-3)

Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)-

InChI
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,23+,24+,25-/m0/s1
InChI Key
XHRLTYUHWGHDCJ-HVTKZUMLSA-N
Formula
C25H40O4
SMILES
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CCC12C
Molecular Weight1
404.58
CAS
14773-00-3
Other Names
  • 5«beta»-Cholan-24-oic acid, 7«alpha»-hydroxy-3-oxo-, methyl ester
  • Methyl 7-hydroxy-3-oxocholan-24-oate, (5«beta»,7«alpha»)-
  • Methyl 5-«beta»-cholan-7-«alpha»-ol-3-one-24-oate
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Physical Properties

Property Value Unit Source
ΔfusH° 38.68 kJ/mol Joback Calculated Property
log10WS -4.82 Relay (1.0) Calculated Property
logPoct/wat 4.774 Crippen Calculated Property
McVol 334.550 ml/mol McGowan Calculated Property
Inp [3258.00; 3258.00]   Show Hide
Inp 3258.00 NIST
Inp 3258.00 NIST
Tfus 442.35 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [453.69; 1304.69] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-2.57188e+02
Coefficient B3.22908e+00
Coefficient C-2.52360e-03
Coefficient D8.56400e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 453.69 J/mol×K 273.00 Calculated Property
Cp,gas 607.26 J/mol×K 353.78 Calculated Property
Cp,gas 739.75 J/mol×K 434.56 Calculated Property
Cp,gas 853.88 J/mol×K 515.33 Calculated Property
Cp,gas 952.35 J/mol×K 596.11 Calculated Property
Cp,gas 1037.88 J/mol×K 676.89 Calculated Property
Cp,gas 1113.17 J/mol×K 757.67 Calculated Property
Cp,gas 1180.93 J/mol×K 838.44 Calculated Property
Cp,gas 1243.87 J/mol×K 919.22 Calculated Property
Cp,gas 1304.69 J/mol×K 1000.00 Calculated Property

Similar Compounds

5«alpha»-Cholan-24-oic acid, 7«alpha»,12«alpha»-dihydroxy-3-oxo-, methyl ester. Methyl 5-.beta.-cholan-3-.alpha.,7-.alpha.-diol-12-one-24-oate. Methyl 5-«beta»-cholan-12-«alpha»-ol-3-one-24-oate. Methyl 5-.beta.-cholan-3-.alpha.,12-.alpha.-diol-7-one-24-oate. Methyl 5-«beta»-cholan-3-«alpha»-ol-7-one-24-oate. Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate. Methyl cholate. allo-Cholanic (5«alpha») acid, methyl ester. 24-Cholanoic acid, 3-hydroxy-12-oxo-, methyl ester. Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate. Pregnane-3,20-dione, 11-hydroxy-, (5«alpha»,11«alpha»)-. Allopregnane-7«alpha»,11«alpha»-diol-3,20-dione. Pregnan-3-one, 20-hydroxy-, (5«alpha»,20R)-. Androstan-17-one, 3,11-dihydroxy-, (3.alpha.,5.beta.,11.beta.)-. Androstan-3-one, (5alpha), 11beta,17beta-dihydroxy-17alpha-methyl-.

Find more compounds similar to Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)-.

Sources

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