Chemical Properties of Brassinolide, methaneboronate

InChI

InChI=1S/C29H48B2O6/c1-15(2)16(3)24-25(37-31(8)36-24)17(4)18-9-10-19-26-20(11-12-28(18,19)5)29(6)14-23-22(34-30(7)35-23)13-21(29)27(32)33-26/h15-26H,9-14H2,1-8H3/t16-,17-,18+,19?,20?,21+,22-,23+,24+,25+,26?,28+,29+/m1/s1

InChI Key

WNAFVLJYKMGNAN-GSIHARNGSA-N

Formula

C29H48B2O6

SMILES

CB1OC2CC3C(=O)OC4C(CCC5(C)C(C(C)C6OB(C)OC6C(C)C(C)C)CCC45)C3(C)CC2O1

Molecular Weight¹

514.31

• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	5.503		Crippen Calculated Property
Inp	[3723.00; 3724.00]
Inp	3723.00		NIST
Inp	3724.00		NIST
Inp	3723.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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.

Similar Compounds

Find more compounds similar to Brassinolide, methaneboronate.

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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