Chemical Properties of Isoipanguline B2

InChI

InChI=1S/C22H29NO8/c1-13(30-14(2)24)22(3,28)21(27)29-12-15-8-10-23-11-9-18(19(15)23)31-20(26)16-6-4-5-7-17(16)25/h4-7,13,15,18-19,25,28H,8-12H2,1-3H3/t13-,15-,18-,19?,22+/m0/s1

InChI Key

GCEGBPGJRGEBFU-JOPYFQBDSA-N

Formula

C22H29NO8

SMILES

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

Molecular Weight¹

435.47

• 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	-2.68		Crippen Calculated Property
logPoct/wat	1.258		Crippen Calculated Property
McVol	319.400	ml/mol	McGowan Calculated Property
Inp	[2837.00; 2837.00]
Inp	2837.00		NIST
Inp	2837.00		NIST
Inp	2837.00		NIST

Similar Compounds

Find more compounds similar to Isoipanguline B2.

Sources

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

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