Chemical Properties of Methyl cholate (CAS 1448-36-8)

Methyl cholate

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/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m0/s1
InChI Key
DLYVTEULDNMQAR-XQXZXKLNSA-N
Formula
C25H42O5
SMILES
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Molecular Weight1
422.60
CAS
1448-36-8
Other Names
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
  • Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholanate
  • Cholic acid, methyl ester
  • Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholanoate
  • Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholan-24-oate
  • Cholanic (5«beta») acid, methyl ester
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Physical Properties

Property Value Unit Source
ΔfusH° 47.90 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
Inp [2906.00; 2906.00]   Show Hide
Inp 2906.00 NIST
Inp 2906.00 NIST
I [3537.00; 3537.00]   Show Hide
I 3537.00 NIST
I 3537.00 NIST
Tfus 449.84 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1474.41; 1762.30] J/mol×K [1144.56; 1412.67] Show Hide
Cp,gas 1474.41 J/mol×K 1144.56 Joback Calculated Property
Cp,gas 1514.54 J/mol×K 1189.24 Joback Calculated Property
Cp,gas 1557.15 J/mol×K 1233.93 Joback Calculated Property
Cp,gas 1602.74 J/mol×K 1278.61 Joback Calculated Property
Cp,gas 1651.80 J/mol×K 1323.30 Joback Calculated Property
Cp,gas 1704.82 J/mol×K 1367.98 Joback Calculated Property
Cp,gas 1762.30 J/mol×K 1412.67 Joback Calculated Property

Similar Compounds

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

Sources

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