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(1S,3R,4R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[2.2.1]heptan-3-ol

View entire compound with spectra: 1 MS (GC)

(1S,3R,4R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[2.2.1]heptan-3-ol
SpectraBase Compound ID 7t79pwrZB5F
InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
InChIKey QOCBLJWPUILPNE-DGDOQUKGSA-N
Mol Weight 582.9 g/mol
Molecular Formula C40H54O3
Exact Mass 582.407296 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AZuxpfxPRRY
Name (1S,3R,4R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[2.2.1]heptan-3-ol
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H54O3
InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
InChIKey QOCBLJWPUILPNE-DGDOQUKGSA-N
Molecular Weight 582.869 g/mol
SMILES O[C@]1([C@]2(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C#CC=3C(C[C@@](CC3C)(O)[H])(C)C)C)C)C)C)O[C@](C1)(CC2(C)C)[H])C
SPLASH splash10-001i-0130090000-0ff92bac0c1359c1f331
Source of Spectrum G4-64-581-3
Synonyms (1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-3-ol (1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-3-ol
Wiley ID 1608969