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

Methyl 5-«beta»-cholan-3-«alpha»,12-«alpha»-diol-7-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/h14-19,21,23,26,28H,5-13H2,1-4H3/t14?,15-,16+,17?,18?,19?,21-,23?,24?,25?/m1/s1
InChI Key
BCPZDSVCYKERMU-OPDDTVDFSA-N
Formula
C25H40O5
SMILES
COC(=O)CCC(C)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CC(O)C12C
Molecular Weight1
420.58
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Physical Properties

Property Value Unit Source
Δf -340.00 kJ/mol Joback Calculated Property
Δfgas -1062.39 kJ/mol Joback Calculated Property
Δfus 42.26 kJ/mol Joback Calculated Property
Δvap 114.28 kJ/mol Joback Calculated Property
log10WS -4.83 Crippen Calculated Property
logPoct/wat 3.745 Crippen Calculated Property
McVol 340.420 ml/mol McGowan Calculated Property
Pc 1298.60 kPa Joback Calculated Property
Inp 3373.00 NIST
Tboil 1124.87 K Joback Calculated Property
Tc 1378.07 K Joback Calculated Property
Tfus 699.29 K Joback Calculated Property
Vc 1.278 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1427.29; 1668.65] J/mol×K [1124.87; 1378.07] Show Hide
Cp,gas 1427.29 J/mol×K 1124.87 Joback Calculated Property
Cp,gas 1462.29 J/mol×K 1167.07 Joback Calculated Property
Cp,gas 1498.88 J/mol×K 1209.27 Joback Calculated Property
Cp,gas 1537.43 J/mol×K 1251.47 Joback Calculated Property
Cp,gas 1578.33 J/mol×K 1293.67 Joback Calculated Property
Cp,gas 1621.94 J/mol×K 1335.87 Joback Calculated Property
Cp,gas 1668.65 J/mol×K 1378.07 Joback Calculated Property

Similar Compounds

Methyl 5-«beta»-cholan-12-«alpha»-ol-3-one-24-oate. 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-3-«alpha»,7-«alpha»-diol-12-one-24-oate. Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)-. 24-Cholanoic acid, 3-hydroxy-12-oxo-, methyl ester. Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate. Estran-4-on-17B-ol. Drostanolone. allo-Cholanic (5«alpha») acid, methyl ester. Methyl cholate. Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate. Calamenone. Estran-3-one, 17-hydroxy-, (5«alpha»,17«beta»)-. 5B-Estran-3-on-17B-ol.

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

Sources

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