[(R)-Ahpc]2 (1R,2R)-chda [(R)-bis-(4-acetyl-5-hydroxy[2.2]phracyclophane) (1R,2R)-cyclohexanediamine]

SpectraBase Compound ID	FKTwnfh4tcM
InChI	InChI=1S/C42H46N2O2/c1-27(39-33-18-14-29-10-12-30(13-11-29)15-20-35(24-22-33)41(39)45)43-37-8-3-4-9-38(37)44-28(2)40-34-19-16-31-6-5-7-32(26-31)17-21-36(25-23-34)42(40)46/h5-7,10-13,22-26,37-38,45-46H,3-4,8-9,14-21H2,1-2H3/b43-27+,44-28+/t37-,38-/m1/s1
InChIKey	HEGMKXBWZUCVCK-MCXRQJTPSA-N Google Search
Mol Weight	610.8 g/mol
Molecular Formula	C42H46N2O2
Exact Mass	610.355929 g/mol

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SpectraBase Spectrum ID	Dg9Wybz17MN
Name	[(R)-Ahpc]2 (1R,2R)-chda [(R)-bis-(4-acetyl-5-hydroxy[2.2]phracyclophane) (1R,2R)-cyclohexanediamine]
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	610.355928727 u
Formula	C42H46N2O2
InChI	InChI=1S/C42H46N2O2/c1-27(39-33-18-14-29-10-12-30(13-11-29)15-20-35(24-22-33)41(39)45)43-37-8-3-4-9-38(37)44-28(2)40-34-19-16-31-6-5-7-32(26-31)17-21-36(25-23-34)42(40)46/h5-7,10-13,22-26,37-38,45-46H,3-4,8-9,14-21H2,1-2H3/b43-27+,44-28+/t37-,38-/m1/s1
InChIKey	HEGMKXBWZUCVCK-MCXRQJTPSA-N
Molecular Weight	610.842 g/mol
SMILES	C1(\C(=N\[C@]2([C@](\N=C\(C=3C(=C4CCC=5C=CC=C(C5)CCC3C=C4)O)C)(CCCC2)[H])[H])C)=C(C=2CCC=3C=CC(CCC1=CC2)=CC3)O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.815353