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Helichrysin B, heptamethyl ether

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Helichrysin B, heptamethyl ether
SpectraBase Compound ID 8DChMHw2Ecd
InChI InChI=1S/C28H36O10/c1-29-15-23-25(33-5)26(34-6)27(35-7)28(38-23)37-22-13-18(31-3)12-21-24(22)20(32-4)14-19(36-21)16-8-10-17(30-2)11-9-16/h8-14,19,23,25-28H,15H2,1-7H3/t19?,23-,25-,26+,27-,28-/m1/s1
InChIKey PPOHFVLQPYPKSE-HWTXTJNXSA-N
Mol Weight 532.6 g/mol
Molecular Formula C28H36O10
Exact Mass 532.230847 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DAkwgzF5AOv
Name Helichrysin B, heptamethyl ether
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 532.230847349 u
Formula C28H36O10
InChI InChI=1S/C28H36O10/c1-29-15-23-25(33-5)26(34-6)27(35-7)28(38-23)37-22-13-18(31-3)12-21-24(22)20(32-4)14-19(36-21)16-8-10-17(30-2)11-9-16/h8-14,19,23,25-28H,15H2,1-7H3/t19?,23-,25-,26+,27-,28-/m1/s1
InChIKey PPOHFVLQPYPKSE-HWTXTJNXSA-N
Molecular Weight 532.586 g/mol
SMILES C1(OC)=CC=C(C2OC3=CC(=CC(=C3C(=C2)OC)O[C@]2([C@](OC)([C@@](OC)([C@](OC)([C@](O2)(COC)[H])[H])[H])[H])[H])OC)C=C1