Chemical Properties of 3A,11B,17A,21-Tetrahydroxy-5A-pregnan-20-one, MO TMS

InChI

InChI=1S/C34H69NO5Si4/c1-32-20-18-26(38-42(7,8)9)22-25(32)16-17-27-28-19-21-34(40-44(13,14)15,30(35-36-3)24-37-41(4,5)6)33(28,2)23-29(31(27)32)39-43(10,11)12/h25-29,31H,16-24H2,1-15H3/b35-30+/t25-,26+,27?,28?,29-,31?,32-,33-,34-/m1/s1

InChI Key

WZZDCZPDFSSOIG-XIXNWTBSSA-N

Formula

C34H69NO5Si4

SMILES

CON=C(CO[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3C(O[Si](C)(C)C)CC21C

Molecular Weight¹

684.26

Other Names

• 5«alpha»-Pregnane-3«alpha», 11«beta», 17«alpha», 21-tetrol-20-one (Allo-THF), MO TMS

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8975		Relay (1.0) Calculated Property
ΔfG°	-45.70	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1347.13	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	113.55	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-6.60		Relay (1.0) Calculated Property
logPoct/wat	9.523		Crippen Calculated Property
Inp	[3036.00; 3051.00]
Inp	3043.00		NIST
Inp	3050.00		NIST
Inp	3036.00		NIST
Inp	3049.00		NIST
Inp	3049.00		NIST
Inp	3036.00		NIST
Inp	3051.00		NIST
Tboil	743.59	K	Relay (1.0) Calculated Property
Tc	1000.74	K	Relay (1.0) Calculated Property
Tfus	358.49	K	Relay (1.0) Calculated Property
Vc	2.193	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3A,11B,17A,21-Tetrahydroxy-5A-pregnan-20-one, MO TMS.

Sources

• 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
• NIST Webbook

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