Chemical Properties of Pregnan-2,3,20-triol, GlcNAc, MeTMS

InChI

InChI=1S/C44H89NO8Si5/c1-29(48-42-39(45-30(2)46)41(53-58(17,18)19)40(52-57(14,15)16)38(49-42)28-47-54(5,6)7)33-22-23-34-32-21-20-31-26-36(50-55(8,9)10)37(51-56(11,12)13)27-44(31,4)35(32)24-25-43(33,34)3/h29,31-42H,20-28H2,1-19H3,(H,45,46)/t29?,31?,32?,33-,34?,35?,36?,37?,38+,39+,40+,41+,42+,43-,44+/m0/s1

InChI Key

DZSZRCHAOXSXMJ-HEOYEJPDSA-N

Formula

C44H89NO8Si5

SMILES

CC(=O)NC1C(OC(C)C2CCC3C4CCC5CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC5(C)C4CCC23C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C

Molecular Weight¹

900.61

• 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.
• P_c : Critical Pressure (kPa).
• 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	1.0815		Relay (... Calculated Property
ΔfG°	-363.99	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-2216.14	kJ/mol	Relay (... Calculated Property
ΔvapH°	157.98	kJ/mol	Relay (... Calculated Property
IE	8.63	eV	Relay (... Calculated Property
log10WS	-7.65		Relay (... Calculated Property
logPoct/wat	10.622		Crippen Calculated Property
Pc	-1968.09	kPa	Relay (... Calculated Property ⚠️
Inp	[4383.00; 4383.00]
Inp	4383.00		NIST
Inp	4383.00		NIST
Tboil	856.90	K	Relay (... Calculated Property
Tc	1145.19	K	Relay (... Calculated Property
Tfus	408.14	K	Relay (... Calculated Property
Vc	2.856	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pregnan-2,3,20-triol, GlcNAc, MeTMS.

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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