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16-(4-Isopropylbenzylidene)-3-methoxyestra-1,3,5(10)-trien-17-one

View entire compound with spectra: 2 NMR

16-(4-Isopropylbenzylidene)-3-methoxyestra-1,3,5(10)-trien-17-one
SpectraBase Compound ID 6AAoiNIBsQp
InChI InChI=1S/C29H34O2/c1-18(2)20-7-5-19(6-8-20)15-22-17-27-26-11-9-21-16-23(31-4)10-12-24(21)25(26)13-14-29(27,3)28(22)30/h5-8,10,12,15-16,18,25-27H,9,11,13-14,17H2,1-4H3/b22-15+
InChIKey LYWNEJOPIMJYIT-PXLXIMEGSA-N
Mol Weight 414.6 g/mol
Molecular Formula C29H34O2
Exact Mass 414.25588 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DZGfuPOXqo0
Name 16-(4-Isopropylbenzylidene)-3-methoxyestra-1,3,5(10)-trien-17-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 414.255880333 u
Formula C29H34O2
InChI InChI=1S/C29H34O2/c1-18(2)20-7-5-19(6-8-20)15-22-17-27-26-11-9-21-16-23(31-4)10-12-24(21)25(26)13-14-29(27,3)28(22)30/h5-8,10,12,15-16,18,25-27H,9,11,13-14,17H2,1-4H3/b22-15+
InChIKey LYWNEJOPIMJYIT-PXLXIMEGSA-N
Molecular Weight 414.589 g/mol
SMILES C12(C(C3CCC4=C(C3CC2)C=CC(OC)=C4)C\C(C1=O)=C/C1=CC=C(C=C1)C(C)C)C