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11,23-dicyclohexyl-5,17-octano-25,26,27,28-tetrahydroxycalix[4]arene
SpectraBase Compound ID 3dpoRm8RSL8
InChI InChI=1S/C48H58O4/c49-45-37-19-31-13-7-3-1-2-4-8-14-32-21-39(29-43-25-35(23-41(27-37)47(43)51)33-15-9-5-10-16-33)46(50)40(22-32)30-44-26-36(34-17-11-6-12-18-34)24-42(48(44)52)28-38(45)20-31/h19-26,33-34,49-52H,1-18,27-30H2
InChIKey PSQCUBOUQRDCEE-UHFFFAOYSA-N
Mol Weight 699.0 g/mol
Molecular Formula C48H58O4
Exact Mass 698.43351 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CrYJAxYdzpi
Name 11,23-dicyclohexyl-5,17-octano-25,26,27,28-tetrahydroxycalix[4]arene
Alternate Name(s) 20,29-dicyclohexylhexacyclo[12.11.7.1(3,24).1(12,16).1(18,22).1(27,31)]hexatriaconta-1,3(34),12(36),13,15,18(35),19,21,24,27(33),28,30-dodecaene-15,25,33,35-tetrol
CAS Registry Number 115347-95-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C48H58O4
InChI InChI=1S/C48H58O4/c49-45-37-19-31-13-7-3-1-2-4-8-14-32-21-39(29-43-25-35(23-41(27-37)47(43)51)33-15-9-5-10-16-33)46(50)40(22-32)30-44-26-36(34-17-11-6-12-18-34)24-42(48(44)52)28-38(45)20-31/h19-26,33-34,49-52H,1-18,27-30H2
InChIKey PSQCUBOUQRDCEE-UHFFFAOYSA-N
Molecular Weight 698.988 g/mol
SMILES Oc1c2Cc3c(c(Cc4c(c5Cc6c(c(Cc1cc(CCCCCCCCc(c5)c4)c2)cc(c6)C1CCCCC1)O)O)cc(c3)C1CCCCC1)O
SPLASH splash10-0002-0000009000-c901523f2a8eb53d644d
Source of Spectrum C-110-6817-33
Wiley ID 1415021