C-Undecylcalix[4]resorcinarene monohydrate

SpectraBase Compound ID	FTxVBen6bY9
InChI	InChI=1S/C72H112O8.O/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59(67(75)49-65(57)73)54(42-38-34-30-26-22-18-14-10-6-2)61-47-63(71(79)51-69(61)77)56(44-40-36-32-28-24-20-16-12-8-4)64-48-62(70(78)52-72(64)80)55(60-46-58(53)66(74)50-68(60)76)43-39-35-31-27-23-19-15-11-7-3;/h45-56,73-80H,5-44H2,1-4H3;
InChIKey	ZGTABOCUSAKAGL-UHFFFAOYSA-N Google Search
Mol Weight	1121.7 g/mol
Molecular Formula	C72H112O9
Exact Mass	1120.830635 g/mol

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SpectraBase Spectrum ID	1IIUGAiHWDu
Name	C-Undecylcalix[4]resorcinarene monohydrate
Source of Sample	Sigma-Aldrich Co. LLC.
Catalog Number	414824
Copyright	Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C72H112O9
InChI	InChI=1S/C72H112O8.O/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59(67(75)49-65(57)73)54(42-38-34-30-26-22-18-14-10-6-2)61-47-63(71(79)51-69(61)77)56(44-40-36-32-28-24-20-16-12-8-4)64-48-62(70(78)52-72(64)80)55(60-46-58(53)66(74)50-68(60)76)43-39-35-31-27-23-19-15-11-7-3;/h45-56,73-80H,5-44H2,1-4H3;
InChIKey	ZGTABOCUSAKAGL-UHFFFAOYSA-N
Molecular Weight	1121.679 g/mol
Observed nucleus	1H
Purity	99%
Solvent	CDCl3
Source of Spectrum	Sigma-Aldrich Co. LLC.
Wiley ID	SIAL_1HNMR_014131