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

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

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InChI
InChI=1S/C40H45F15O13/c1-16(20-7-8-21-19-6-5-17-14-18(63-30(58)37(44,45)46)10-12-34(17,2)22(19)11-13-35(20,21)3)4-9-24(56)65-28-27(68-33(61)40(53,54)55)26(67-32(60)39(50,51)52)25(66-31(59)38(47,48)49)23(64-28)15-62-29(57)36(41,42)43/h16-23,25-28H,4-15H2,1-3H3/t16-,17?,18-,19?,20-,21?,22?,23-,25-,26+,27-,28-,34+,35-/m0/s1
InChI Key
MCVCWLONWOKEQS-OLJMSHAQSA-N
Formula
C40H45F15O13
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)C3CCC12C
Molecular Weight1
1018.75
Sources

Physical Properties

Property Value Unit Source
Δf -3979.82 kJ/mol Joback Calculated Property
Δfgas -5277.93 kJ/mol Joback Calculated Property
Δfus 99.51 kJ/mol Joback Calculated Property
Δvap 141.12 kJ/mol Joback Calculated Property
logPoct/wat 8.33 Crippen Calculated Property
Pc 455.21 kPa Joback Calculated Property
Tboil 1602.73 K Joback Calculated Property
Tc 2452.50 K Joback Calculated Property
Tfus 1081.46 K Joback Calculated Property
Vc 2.36 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 2897.74 J/mol×K 1602.73 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 6
>CH- 1
-O- (ring) 1
-CH3 3
-CH2- 3
-F 15
>C< 5
>C< (ring) 2
>C=O (nonring) 6
>CH- (ring) 11
-CH2- (ring) 9

Similar Compounds

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

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