Chemical Properties of Norchenodeoxycholic acid, acetate-methyl ester

Norchenodeoxycholic acid, acetate-methyl ester

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InChI
InChI=1S/C28H44O6/c1-16(13-25(31)32-6)21-7-8-22-26-23(10-12-28(21,22)5)27(4)11-9-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,7-15H2,1-6H3/t16-,19?,20-,21?,22?,23?,24-,26?,27+,28-/m0/s1
InChI Key
SSSUNRYYXMSDPC-DXBMUORRSA-N
Formula
C28H44O6
SMILES
COC(=O)CC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CCC12C
Molecular Weight1
476.65
Sources

Physical Properties

Property Value Unit Source
Δf -386.35 kJ/mol Joback Calculated Property
Δfgas -1171.75 kJ/mol Joback Calculated Property
Δfus 47.91 kJ/mol Joback Calculated Property
Δvap 101.67 kJ/mol Joback Calculated Property
logPoct/wat 5.32 Crippen Calculated Property
Pc 982.69 kPa Joback Calculated Property
Tboil 1093.91 K Joback Calculated Property
Tc 1340.23 K Joback Calculated Property
Tfus 687.56 K Joback Calculated Property
Vc 1.45 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1538.14 J/mol×K 1093.91 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

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

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