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1,10-Seco-17-beta-24-methyl-3-oxo-5,7,9,22-cholestatetraene

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1,10-Seco-17-beta-24-methyl-3-oxo-5,7,9,22-cholestatetraene
SpectraBase Compound ID BqasfLD9zfV
InChI InChI=1S/C28H42O/c1-8-23(29)17-22-11-12-25-24(21(22)6)15-16-28(7)26(13-14-27(25)28)20(5)10-9-19(4)18(2)3/h9-12,18-20,26-27H,8,13-17H2,1-7H3/b10-9+/t19?,20-,26-,27+,28-/m1/s1
InChIKey WPDLGEBCSHPTCS-ZWPBIARDSA-N
Mol Weight 394.6 g/mol
Molecular Formula C28H42O
Exact Mass 394.323566 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FE84lzEigao
Name 1,10-Seco-17-beta-24-methyl-3-oxo-5,7,9,22-cholestatetraene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 394.323565971 u
Formula C28H42O
InChI InChI=1S/C28H42O/c1-8-23(29)17-22-11-12-25-24(21(22)6)15-16-28(7)26(13-14-27(25)28)20(5)10-9-19(4)18(2)3/h9-12,18-20,26-27H,8,13-17H2,1-7H3/b10-9+/t19?,20-,26-,27+,28-/m1/s1
InChIKey WPDLGEBCSHPTCS-ZWPBIARDSA-N
Molecular Weight 394.643 g/mol
SMILES C(CC)(CC1=CC=C2[C@@]3(CC[C@]([C@@](\C=C\C(C(C)C)C)(C)[H])([C@@]3(C)CCC2=C1C)[H])[H])=O