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

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

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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-NCDSPDPFSA-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
Sources

Physical Properties

Property Value Unit Source
Δf -602.72 kJ/mol Joback Calculated Property
Δfgas -1498.81 kJ/mol Joback Calculated Property
Δfus 59.54 kJ/mol Joback Calculated Property
Δvap 117.19 kJ/mol Joback Calculated Property
logPoct/wat 5.25 Crippen Calculated Property
Pc 832.90 kPa Joback Calculated Property
Tboil 1234.17 K Joback Calculated Property
Tc 1518.97 K Joback Calculated Property
Tfus 789.29 K Joback Calculated Property
Vc 1.64 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1827.98 J/mol×K 1234.17 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 4
>CH- 1
-CH3 7
-CH2- 2
>C< (ring) 2
>C=O (nonring) 4
>CH- (ring) 8
-CH2- (ring) 7

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

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