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Estradiol, di-p-phenylazobenzoate

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Estradiol, di-p-phenylazobenzoate
SpectraBase Compound ID FhknQSeCIvU
InChI InChI=1S/C44H40N4O4/c1-44-27-26-38-37-23-21-36(51-42(49)29-12-17-34(18-13-29)47-45-32-8-4-2-5-9-32)28-31(37)16-22-39(38)40(44)24-25-41(44)52-43(50)30-14-19-35(20-15-30)48-46-33-10-6-3-7-11-33/h2-15,17-21,23,28,38-41H,16,22,24-27H2,1H3
InChIKey RGJNQMKNIXQATH-UHFFFAOYSA-N
Mol Weight 688.8 g/mol
Molecular Formula C44H40N4O4
Exact Mass 688.304956 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H5THolOGATy
Name Estradiol, di-p-phenylazobenzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 688.304955780 u
Formula C44H40N4O4
InChI InChI=1S/C44H40N4O4/c1-44-27-26-38-37-23-21-36(51-42(49)29-12-17-34(18-13-29)47-45-32-8-4-2-5-9-32)28-31(37)16-22-39(38)40(44)24-25-41(44)52-43(50)30-14-19-35(20-15-30)48-46-33-10-6-3-7-11-33/h2-15,17-21,23,28,38-41H,16,22,24-27H2,1H3
InChIKey RGJNQMKNIXQATH-UHFFFAOYSA-N
SMILES C1(=CC=CC=C1)N=NC1=CC=C(C(=O)OC2=CC=C3C(CCC4C3CCC3(C4CCC3OC(=O)C=3C=CC(N=NC4=CC=CC=C4)=CC3)C)=C2)C=C1