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7-Acetoxyperhydrophenanthren-2-one, 4b-methyl-1-(2-acetoxy-2-cyano)ethyl-

View entire compound with spectra: 1 NMR, and 5 MS (GC)

7-Acetoxyperhydrophenanthren-2-one, 4b-methyl-1-(2-acetoxy-2-cyano)ethyl-
SpectraBase Compound ID J6CIBVLgkOU
InChI InChI=1S/C22H31NO5/c1-13(24)27-16-8-9-22(3)15(10-16)4-5-18-19(21(26)7-6-20(18)22)11-17(12-23)28-14(2)25/h15-20H,4-11H2,1-3H3
InChIKey ZZAOLZISNKGESH-UHFFFAOYSA-N
Mol Weight 389.49 g/mol
Molecular Formula C22H31NO5
Exact Mass 389.220223 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9mqRl9G92E
Name 7-Acetoxyperhydrophenanthren-2-one, 4B-methyl-1-(2-acetoxy-2-cyano)ethyl-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 389.220223097 u
Formula C22H31NO5
InChI InChI=1S/C22H31NO5/c1-13(24)27-16-8-9-22(3)15(10-16)4-5-18-19(21(26)7-6-20(18)22)11-17(12-23)28-14(2)25/h15-20H,4-11H2,1-3H3
InChIKey ZZAOLZISNKGESH-UHFFFAOYSA-N
Molecular Weight 389.492 g/mol
SMILES CC(OC1CC2CCC3C(CC(OC(C)=O)C#N)C(=O)CCC3C2(C)CC1)=O