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

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

CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C

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)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[452.38; 1422.82]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.33360e+02
Coefficient B			4.15178e+00
Coefficient C			-3.70940e-03
Coefficient D			1.41380e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	452.38	J/mol×K	273.00	Calculated Property
Cp,gas	633.78	J/mol×K	353.78	Calculated Property
Cp,gas	786.36	J/mol×K	434.56	Calculated Property
Cp,gas	914.58	J/mol×K	515.33	Calculated Property
Cp,gas	1022.91	J/mol×K	596.11	Calculated Property
Cp,gas	1115.84	J/mol×K	676.89	Calculated Property
Cp,gas	1197.82	J/mol×K	757.67	Calculated Property
Cp,gas	1273.33	J/mol×K	838.44	Calculated Property
Cp,gas	1346.84	J/mol×K	919.22	Calculated Property
Cp,gas	1422.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Smilagenin.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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