Chemical Properties of Smilagenin (CAS 126-18-1)

Smilagenin

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InChI
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17?,18-,19+,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1
InChI Key
GMBQZIIUCVWOCD-NCYQLCQRSA-N
Formula
C27H44O3
SMILES
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC32C)OC12CCC(C)CO2
Molecular Weight1
416.64
CAS
126-18-1
Other Names
  • (25R)-5«beta»-spirostan-3«beta»-ol
  • (25R)-Spirostan-3«beta»-ol
  • 5«beta»-Spirostan-3«beta»-ol, (25R)-
  • Isosarsapogenin
  • Isosarsasapogenin
  • Spirostan-3-ol, (3«beta»,5«beta»,25R)-
Sources

Physical Properties

Property Value Unit Source
Δf 84.47 kJ/mol Joback Calculated Property
Δfgas -699.48 kJ/mol Joback Calculated Property
Δfus 47.37 kJ/mol Joback Calculated Property
Δvap 96.77 kJ/mol Joback Calculated Property
logPoct/wat 5.79 Crippen Calculated Property
Pc 1236.35 kPa Joback Calculated Property
Tboil 1006.27 K Joback Calculated Property
Tc 1247.23 K Joback Calculated Property
Tfus 637.27 K Joback Calculated Property
Vc 1.28 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1428.95 J/mol×K 1006.27 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (ring) 2
-OH (alcohol) 1
>C< (ring) 3
-CH3 4
>CH- (ring) 9
-CH2- (ring) 11

Similar Compounds

Neotigogenin. Sarsasapogenin. Tigogenin. Gitogenin. 10-Hydroxy-6,10-epoxy-7(14)-isodaucane. 7,10-Epoxy-10-methoxysalvialane. 12-ethoxy-8 «alpha»,12-epoxy-13,14,15,16-tertanorlabdane. Cryptofauronol. Bakerol. 13-ethoxy-8 «alpha»,13-epoxy-14,15,16-trinorlabdane. Diosgenin. 7,10-Epoxy-10-hydroxysalvianane. 10-Hydroxy-7,10-epoxysalvialane. 4,7-Methanobenzofuran, 2,2'-oxybis[octahydro-7,8,8-trimethyl-, [2«alpha»(2'R*,3'aS*,4'R*,7'R*,7'aS*),3a«alpha»,4«alpha»,7«alpha»,7a«alpha»]-. 3Alpha,5alpha-cycloandrostan-6beta-ol,17-ethylenedioxy.

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