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Centrolobol, triacetate

View entire compound with spectra: 1 NMR

Centrolobol, triacetate
SpectraBase Compound ID 4HF5SSGmsPL
InChI InChI=1S/C25H30O6/c1-18(26)29-23(13-10-22-11-16-25(17-12-22)31-20(3)28)7-5-4-6-21-8-14-24(15-9-21)30-19(2)27/h8-9,11-12,14-17,23H,4-7,10,13H2,1-3H3
InChIKey MGFYIIZWIPVXMH-UHFFFAOYSA-N
Mol Weight 426.51 g/mol
Molecular Formula C25H30O6
Exact Mass 426.204239 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AzVxI4nJ0K9
Name Centrolobol, triacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.204238680 u
Formula C25H30O6
InChI InChI=1S/C25H30O6/c1-18(26)29-23(13-10-22-11-16-25(17-12-22)31-20(3)28)7-5-4-6-21-8-14-24(15-9-21)30-19(2)27/h8-9,11-12,14-17,23H,4-7,10,13H2,1-3H3
InChIKey MGFYIIZWIPVXMH-UHFFFAOYSA-N
Molecular Weight 426.509 g/mol
SMILES C1(=CC=C(C=C1)OC(=O)C)CCCCC(OC(=O)C)CCC1=CC=C(C=C1)OC(=O)C