28-Hydroxy-5-iodo-25,26,27-tris[o-propyl]calix[4]arene

SpectraBase Compound ID	DvBXFwk6sOU
InChI	InChI=1S/C37H41IO4/c1-4-16-40-35-25-10-7-11-26(35)20-28-13-9-15-30(37(28)42-18-6-3)22-32-24-33(38)23-31(34(32)39)21-29-14-8-12-27(19-25)36(29)41-17-5-2/h7-15,23-24,39H,4-6,16-22H2,1-3H3
InChIKey	RPKLAOATMHGULI-UHFFFAOYSA-N Google Search
Mol Weight	676.6 g/mol
Molecular Formula	C37H41IO4
Exact Mass	676.204955 g/mol

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SpectraBase Spectrum ID	EveSrLHi1vG
Name	28-Hydroxy-5-iodo-25,26,27-tris[o-propyl]calix[4]arene
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	676.204954796 u
Formula	C37H41IO4
InChI	InChI=1S/C37H41IO4/c1-4-16-40-35-25-10-7-11-26(35)20-28-13-9-15-30(37(28)42-18-6-3)22-32-24-33(38)23-31(34(32)39)21-29-14-8-12-27(19-25)36(29)41-17-5-2/h7-15,23-24,39H,4-6,16-22H2,1-3H3
InChIKey	RPKLAOATMHGULI-UHFFFAOYSA-N
Molecular Weight	676.635 g/mol
SMILES	C=12C(=C(CC=3C(=C(CC=4C(=C(CC=5C(=C(C2)C=CC5)OCCC)C=CC4)OCCC)C=CC3)OCCC)C=C(C1)I)O