Chemical Properties of Methyl 5-.beta.-cholan-3-.alpha.,7-.alpha.-diol-12-one-24-oate

Methyl 5-.beta.-cholan-3-.alpha.,7-.alpha.-diol-12-one-24-oate

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InChI
InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-20,23,26-27H,5-13H2,1-4H3/t14?,15-,16-,17?,18?,19?,20-,23?,24?,25?/m0/s1
InChI Key
LGWDBNNCYKGKFM-ZGPVKVJISA-N
Formula
C25H40O5
SMILES
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(=O)C12C
Molecular Weight1
420.58
Sources

Physical Properties

Property Value Unit Source
Δf -340.00 kJ/mol Joback Calculated Property
Δfgas -1062.39 kJ/mol Joback Calculated Property
Δfus 42.25 kJ/mol Joback Calculated Property
Δvap 114.28 kJ/mol Joback Calculated Property
logPoct/wat 3.75 Crippen Calculated Property
Pc 1298.60 kPa Joback Calculated Property
Tboil 1124.87 K Joback Calculated Property
Tc 1378.07 K Joback Calculated Property
Tfus 699.29 K Joback Calculated Property
Vc 1.28 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1427.29 J/mol×K 1124.87 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate. 24-Cholanoic acid, 3-hydroxy-12-oxo-, methyl ester. Methyl 5-.beta.-cholan-3-.alpha.,12-.alpha.-diol-7-one-24-oate. Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)-. Methyl 5-.beta.-cholan-3-.alpha.-ol-7-one-24-oate. 5«alpha»-Cholan-24-oic acid, 7«alpha»,12«alpha»-dihydroxy-3-oxo-, methyl ester. Methyl 5-.beta.-cholan-12-.alpha.-ol-3-one-24-oate. 3-«alpha»,7-«alpha»-Dihydroxy-12-keto-5-«beta»-cholanoic acid, MeTMS. Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5.alpha.)-. 11Alpha-hydroxy-5alpha-pregnane-3,20-dione. Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester. Calamenone. Cholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3«alpha»,5«beta»)-. trans-Androsterone, methyl ether. Androsterone, methyl ether.

Find more compounds similar to Methyl 5-.beta.-cholan-3-.alpha.,7-.alpha.-diol-12-one-24-oate.

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