Chemical Properties of Ipanguline B3

InChI

InChI=1S/C24H31NO9/c1-14(32-15(2)26)24(4,34-16(3)27)23(30)31-13-17-9-11-25-12-10-20(21(17)25)33-22(29)18-7-5-6-8-19(18)28/h5-8,14,17,20-21,28H,9-13H2,1-4H3/t14-,17+,20+,21?,24-/m1/s1

InChI Key

KIUVAQHBLGEXAX-QWOUTQQKSA-N

Formula

C24H31NO9

SMILES

CC(=O)OC(C)C(C)(OC(C)=O)C(=O)OCC1CCN2CCC(OC(=O)c3ccccc3O)C12

Molecular Weight¹

477.50

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.11		Crippen Calculated Property
logPoct/wat	1.828		Crippen Calculated Property
McVol	349.150	ml/mol	McGowan Calculated Property
Inp	[2927.00; 2927.00]
Inp	2927.00		NIST
Inp	2927.00		NIST
Inp	2927.00		NIST

Similar Compounds

Find more compounds similar to Ipanguline B3.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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