Chemical Properties of Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate (CAS 81702-93-4)

Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate

InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3
InChI Key
DLYVTEULDNMQAR-UHFFFAOYSA-N
Formula
C25H42O5
SMILES
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Molecular Weight1
422.60
CAS
81702-93-4
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Physical Properties

Property Value Unit Source
ΔfusH° 49.49 kJ/mol Joback Calculated Property
log10WS -4.27 Relay (1.0) Calculated Property
logPoct/wat 3.537 Crippen Calculated Property
McVol 344.720 ml/mol McGowan Calculated Property
Tfus 445.12 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 [476.86; 1356.22] 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-2.71158e+02
Coefficient B3.41238e+00
Coefficient C-2.71760e-03
Coefficient D9.32600e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 476.86 J/mol×K 273.00 Calculated Property
Cp,gas 637.23 J/mol×K 353.78 Calculated Property
Cp,gas 775.05 J/mol×K 434.56 Calculated Property
Cp,gas 893.28 J/mol×K 515.33 Calculated Property
Cp,gas 994.85 J/mol×K 596.11 Calculated Property
Cp,gas 1082.73 J/mol×K 676.89 Calculated Property
Cp,gas 1159.86 J/mol×K 757.67 Calculated Property
Cp,gas 1229.18 J/mol×K 838.44 Calculated Property
Cp,gas 1293.65 J/mol×K 919.22 Calculated Property
Cp,gas 1356.22 J/mol×K 1000.00 Calculated Property

Similar Compounds

Methyl cholate. allo-Cholanic (5«alpha») acid, methyl ester. 5«alpha»-Cholan-24-oic acid, 7«alpha»,12«alpha»-dihydroxy-3-oxo-, methyl ester. 3Beta,7beta,12beta-trihydroxy-5beta-cholan-24-oic acid. Cholic acid. Methyl 5-«beta»-cholan-12-«alpha»-ol-3-one-24-oate. Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)-. 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. Methyl 5-.beta.-cholan-3-.alpha.,7-.alpha.-diol-12-one-24-oate. 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. Methyl 5-.beta.-cholan-3-.alpha.,12-.alpha.-diol-7-one-24-oate. 4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid. 24-Cholanoic acid, 3-hydroxy-12-oxo-, methyl ester. Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate. Methyl 5-«beta»-cholan-3-«alpha»-ol-7-one-24-oate.

Find more compounds similar to Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate.

Sources

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