Chemical Properties of 1-O-(24-ursodeoxycholyl)-«alpha»-D-glucopyranose, TFA

1-O-(24-ursodeoxycholyl)-«alpha»-D-glucopyranose, TFA

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InChI
InChI=1S/C42H44F18O15/c1-15(18-5-6-19-24-20(9-11-36(18,19)3)35(2)10-8-17(69-30(63)38(46,47)48)12-16(35)13-21(24)71-31(64)39(49,50)51)4-7-23(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/h15-22,24-28H,4-14H2,1-3H3/t15-,16?,17-,18-,19?,20?,21+,22-,24?,25-,26+,27-,28-,35+,36-/m0/s1
InChI Key
YGPQRMKMRCMANY-QSDYYLIOSA-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)C1CCC2C3C(OC(=O)C(F)(F)F)CC4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C
Molecular Weight1
1130.76
Sources

Physical Properties

Property Value Unit Source
Δf -4786.20 kJ/mol Joback Calculated Property
Δfgas -6181.43 kJ/mol Joback Calculated Property
Δfus 110.38 kJ/mol Joback Calculated Property
Δvap 150.68 kJ/mol Joback Calculated Property
logPoct/wat 8.42 Crippen Calculated Property
Pc 402.90 kPa Joback Calculated Property
Tboil 1714.69 K Joback Calculated Property
Tc 3031.07 K Joback Calculated Property
Tfus 1176.11 K Joback Calculated Property
Vc 2.54 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 3217.80 J/mol×K 1714.69 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
-O- (nonring) 7
-O- (ring) 1
>C=O (nonring) 7
-CH2- 3
-F 18
>C< 6
>C< (ring) 2
-CH3 3
>CH- (ring) 12
-CH2- (ring) 8

Similar Compounds

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

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