Macrocycle [4',4'-dibenzoyl-3,6-(ethendiylene)-9,11;20,22-bis(propendiylene)-1,8,12,19-tetraoxadocosene]

SpectraBase Compound ID	J9O2bNrwldD
InChI	InChI=1S/C40H36O6/c41-39(31-11-5-3-6-12-31)35-21-19-33-25-37(35)43-23-9-1-2-10-24-44-38-26-34(46-28-30-17-15-29(16-18-30)27-45-33)20-22-36(38)40(42)32-13-7-4-8-14-32/h3-8,11-22,25-26H,1-2,9-10,23-24,27-28H2
InChIKey	XWQYQCBHGGDCLJ-UHFFFAOYSA-N Google Search
Mol Weight	612.7 g/mol
Molecular Formula	C40H36O6
Exact Mass	612.251189 g/mol

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SpectraBase Spectrum ID	9EnNhfvyoRN
Name	Macrocycle [4',4'-dibenzoyl-3,6-(ethendiylene)-9,11;20,22-bis(propendiylene)-1,8,12,19-tetraoxadocosene]
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	612.251188873 u
Formula	C40H36O6
InChI	InChI=1S/C40H36O6/c41-39(31-11-5-3-6-12-31)35-21-19-33-25-37(35)43-23-9-1-2-10-24-44-38-26-34(46-28-30-17-15-29(16-18-30)27-45-33)20-22-36(38)40(42)32-13-7-4-8-14-32/h3-8,11-22,25-26H,1-2,9-10,23-24,27-28H2
InChIKey	XWQYQCBHGGDCLJ-UHFFFAOYSA-N
Molecular Weight	612.722 g/mol
SMILES	C=1(C(=O)C=2C=CC=CC2)C2=CC(OCC3=CC=C(COC4=CC=C(C(OCCCCCCO2)=C4)C(=O)C2=CC=CC=C2)C=C3)=CC1