Chemical Properties of Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate

Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate

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InChI
InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15?,16-,17-,18?,19?,20?,21?,24?,25?/m0/s1
InChI Key
BNXKKGNFJUFIND-OBBNEJRQSA-N
Formula
C25H40O4
SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C
Molecular Weight1
404.58
Sources

Physical Properties

Property Value Unit Source
Δf -195.47 kJ/mol Joback Calculated Property
Δfgas -889.82 kJ/mol Joback Calculated Property
Δfus 37.10 kJ/mol Joback Calculated Property
Δvap 97.91 kJ/mol Joback Calculated Property
logPoct/wat 4.77 Crippen Calculated Property
Pc 1245.09 kPa Joback Calculated Property
Tboil 1037.36 K Joback Calculated Property
Tc 1274.40 K Joback Calculated Property
Tfus 642.71 K Joback Calculated Property
Vc 1.26 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1332.80 J/mol×K 1037.36 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
-O- (nonring) 1
-CH3 4
-OH (alcohol) 1
-CH2- 2
>C< (ring) 2
>C=O (nonring) 1
>CH- (ring) 6
-CH2- (ring) 8
>C=O (ring) 1

Similar Compounds

24-Cholanoic acid, 3-hydroxy-12-oxo-, methyl ester. Methyl 5-.beta.-cholan-3-.alpha.-ol-7-one-24-oate. Methyl 5-.beta.-cholan-3-.alpha.,7-.alpha.-diol-12-one-24-oate. Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5.alpha.)-. Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester. 3.alpha.,21-dihydroxy-5.beta.-pregnane-11,20-dione. trans-Androsterone, methyl ether. Androsterone, methyl ether. Androstan-17-one, 3-hydroxy-, (3«alpha»,5«beta»)-. Epiandrosterone. Androstan-17-one, 3-hydroxy-, (3«beta»,5«beta»)-. Androsterone. Methyl 5-.beta.-cholan-3-.alpha.,12-.alpha.-diol-7-one-24-oate. Methyl 5-.beta.-cholan-3,7-dione-24-oate. 3-«alpha»-Hydroxy-12-keto-5-«beta»-cholanoic acid, MeTMS.

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