Chemical Properties of 1-O-(24-deoxycholyl)-«beta»-D-glucopyranose, TFA

1-O-(24-deoxycholyl)-«beta»-D-glucopyranose, TFA

InChI
InChI=1S/C42H44F18O15/c1-15(19-7-8-20-18-6-5-16-12-17(69-30(63)38(46,47)48)10-11-35(16,2)21(18)13-23(36(19,20)3)71-31(64)39(49,50)51)4-9-24(61)72-28-27(75-34(67)42(58,59)60)26(74-33(66)41(55,56)57)25(73-32(65)40(52,53)54)22(70-28)14-68-29(62)37(43,44)45/h15-23,25-28H,4-14H2,1-3H3/t15-,16?,17-,18?,19-,20?,21?,22-,23?,25-,26+,27-,28+,35+,36-/m0/s1
InChI Key
RJDDCWBLNUALEP-CRLBWYSUSA-N
Formula
C42H44F18O15
SMILES
CC(CCC(=O)OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C1CCC2C3CCC4CC(OC(=O)C(F)(F)F)CCC4(C)C3CC(OC(=O)C(F)(F)F)C12C
Molecular Weight1
1130.76
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Physical Properties

Property Value Unit Source
ΔfusH° 121.45 kJ/mol Joback Calculated Property
log10WS -11.17 Relay (1.0) Calculated Property
logPoct/wat 8.416 Crippen Calculated Property
McVol 638.150 ml/mol McGowan Calculated Property
Inp [3286.00; 3286.00]   Show Hide
Inp 3286.00 NIST
Inp 3286.00 NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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 [1022.86; 2386.56] 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-2.17697e+02
Coefficient B5.60336e+00
Coefficient C-4.21050e-03
Coefficient D1.21140e-06
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 1022.86 J/mol×K 273.00 Calculated Property
Cp,gas 1291.31 J/mol×K 353.78 Calculated Property
Cp,gas 1521.58 J/mol×K 434.56 Calculated Property
Cp,gas 1717.51 J/mol×K 515.33 Calculated Property
Cp,gas 1882.94 J/mol×K 596.11 Calculated Property
Cp,gas 2021.69 J/mol×K 676.89 Calculated Property
Cp,gas 2137.60 J/mol×K 757.67 Calculated Property
Cp,gas 2234.49 J/mol×K 838.44 Calculated Property
Cp,gas 2316.20 J/mol×K 919.22 Calculated Property
Cp,gas 2386.56 J/mol×K 1000.00 Calculated Property

Similar Compounds

1-O-(24-deoxycholyl)-«alpha»-D-glucopyranose, TFA. 1-O-(24-deoxycholyl)-«beta»-D-galactopyranose, TFA. 1-O-(24-cholyl)-«alpha»-D-glucopyranose, TFA. 1-O-(24-cholyl)-«beta»-D-glucopyranose, TFA. 1-O-(24-cholyl)-«beta»-D-galactopyranose, TFA. 1-O-(24-chenodeoxycholyl)-«beta»-D-glucopyranose, TFA. 1-O-(24-chenodeoxycholyl)-«beta»-D-galactopyranose, TFA. 1-O-(24-ursodeoxycholyl)-«alpha»-D-glucopyranose, TFA. 1-O-(24-chenodeoxycholyl)-«alpha»-D-glucopyranose, TFA. 1-O-(24-ursodeoxycholyl)-«beta»-D-galactopyranose, TFA. 1-O-(24-ursodeoxycholyl)-«beta»-D-glucopyranose, TFA. 1-O-(24-lithocholyl)-«beta»-D-galactopyranose, TFA. 1-O-(24-lithocholyl)-«alpha»-D-glucopyranose, TFA. 1-O-(24-lithocholyl)-«beta»-D-glucopyranose, TFA. 1-O-(24-hyodeoxycholyl)-«beta»-D-glucopyranose, TFA.

Find more compounds similar to 1-O-(24-deoxycholyl)-«beta»-D-glucopyranose, TFA.

Sources

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