Chemical Properties of 3«alpha»,7«alpha»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester

3«alpha»,7«alpha»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester

InChI
InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17?,21-,22+,23?,24?,25?,26+,27+,29?,30?,31?/m1/s1
InChI Key
VTBGQCBIQJMJJZ-KXYVWINNSA-N
Formula
C31H48O8
SMILES
COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C12C
Molecular Weight1
548.71
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Physical Properties

Property Value Unit Source
ΔfusH° 59.54 kJ/mol Joback Calculated Property
log10WS -5.06 Relay (1.0) Calculated Property
logPoct/wat 5.249 Crippen Calculated Property
McVol 433.970 ml/mol McGowan Calculated Property
Inp 3453.00 NIST
Tfus 374.48 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 [1827.98; 2123.59] J/mol×K [1234.17; 1518.97] Show Hide
Cp,gas 1827.98 J/mol×K 1234.17 Joback Calculated Property
Cp,gas 1870.45 J/mol×K 1281.64 Joback Calculated Property
Cp,gas 1914.97 J/mol×K 1329.10 Joback Calculated Property
Cp,gas 1962.05 J/mol×K 1376.57 Joback Calculated Property
Cp,gas 2012.18 J/mol×K 1424.04 Joback Calculated Property
Cp,gas 2065.86 J/mol×K 1471.51 Joback Calculated Property
Cp,gas 2123.59 J/mol×K 1518.97 Joback Calculated Property

Similar Compounds

Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»,12«alpha»)-. 3«alpha»,7«beta»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester. Homocholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»)-. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»)-. Isochenodeoxycholic acid, acetate-methyl ester. Isoursodeoxycholic acid, acetate-methyl ester. Norcholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Homooursodeoxycholic acid, acetate-methyl ester. Homochenodeoxycholic acid, acetate-methyl ester. Norursodeoxycholic acid, acetate-methyl ester. Norchenodeoxycholic acid, acetate-methyl ester. 24-Norcholan-23-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-.

Find more compounds similar to 3«alpha»,7«alpha»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester.

Sources

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