Chemical Properties of 3«beta»-Merresectine D

InChI

InChI=1S/C21H29NO4/c1-13(2)5-6-14-9-15(10-19(25-4)20(14)23)21(24)26-18-11-16-7-8-17(12-18)22(16)3/h5,9-10,16-18,23H,6-8,11-12H2,1-4H3/t16-,17+,18-

InChI Key

ONGAXCZYCQUMSY-BCDXTJNWSA-N

Formula

C21H29NO4

SMILES

COc1cc(C(=O)OC2CC3CCC(C2)N3C)cc(CC=C(C)C)c1O

Molecular Weight¹

359.46

• 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	-4.92		Crippen Calculated Property
logPoct/wat	3.691		Crippen Calculated Property
McVol	286.130	ml/mol	McGowan Calculated Property
Inp	[2813.00; 2813.00]
Inp	2813.00		NIST
Inp	2813.00		NIST

Similar Compounds

Find more compounds similar to 3«beta»-Merresectine D.

Sources

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

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