Chemical Properties of Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»)- (CAS 60384-30-7)

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

InChI
InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17?,20-,21+,22?,23?,24?,25-,27?,28?,29?/m1/s1
InChI Key
ZKHVKSAMEUAGEN-CJFQVDLZSA-N
Formula
C29H46O6
SMILES
COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CCC12C
Molecular Weight1
490.67
CAS
60384-30-7
Other Names
  • Methyl 3,7-bis(acetyloxy)cholan-24-oate, (3«alpha»,5«beta»,7«beta»)-
  • Ursodeoxycholic acid, diacetate, methyl ester
  • Ursodeoxycholic acid, acetate-methyl ester
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Physical Properties

Property Value Unit Source
ΔfusH° 55.25 kJ/mol Joback Calculated Property
log10WS -5.38 Relay (1.0) Calculated Property
logPoct/wat 5.708 Crippen Calculated Property
McVol 398.350 ml/mol McGowan Calculated Property
Inp [3405.00; 3405.00]   Show Hide
Inp 3405.00 NIST
Inp 3405.00 NIST
Tfus 380.53 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 [1564.94; 1765.52] J/mol×K [1062.78; 1302.19] Show Hide
Cp,gas 1564.94 J/mol×K 1062.78 Joback Calculated Property
Cp,gas 1596.07 J/mol×K 1102.68 Joback Calculated Property
Cp,gas 1627.69 J/mol×K 1142.58 Joback Calculated Property
Cp,gas 1660.11 J/mol×K 1182.48 Joback Calculated Property
Cp,gas 1693.67 J/mol×K 1222.38 Joback Calculated Property
Cp,gas 1728.70 J/mol×K 1262.28 Joback Calculated Property
Cp,gas 1765.52 J/mol×K 1302.19 Joback Calculated Property

Similar Compounds

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

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

Sources

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