Chemical Properties of Isoipanguline B1

InChI

InChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13-,16-,17?,20+/m0/s1

InChI Key

HQNBAGWQDKKAMY-HHFZGZQUSA-N

Formula

C20H27NO7

SMILES

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

Molecular Weight¹

393.43

• 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	-2.24		Crippen Calculated Property
logPoct/wat	0.687		Crippen Calculated Property
McVol	289.650	ml/mol	McGowan Calculated Property
Inp	[2770.00; 2770.00]
Inp	2770.00		NIST
Inp	2770.00		NIST

Similar Compounds

Find more compounds similar to Isoipanguline B1.

Sources

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

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