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(3R,3aR,5aS,6R,9aS,9bS)-3-[(1R)-1,5-dimethylhexyl]-3a,6-dimethyl-6-(3-oxobutyl)-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

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

(3R,3aR,5aS,6R,9aS,9bS)-3-[(1R)-1,5-dimethylhexyl]-3a,6-dimethyl-6-(3-oxobutyl)-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SpectraBase Compound ID 6A2eiMLK39s
InChI InChI=1S/C27H46O2/c1-18(2)8-7-9-19(3)22-11-12-23-21-10-13-25(29)27(6,16-14-20(4)28)24(21)15-17-26(22,23)5/h18-19,21-24H,7-17H2,1-6H3/t19-,21+,22-,23+,24+,26-,27-/m1/s1
InChIKey IVMZGAITHDXDDK-MHFFPTMQSA-N
Mol Weight 402.7 g/mol
Molecular Formula C27H46O2
Exact Mass 402.349781 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LlD5lFEv8oD
Name (3R,3ar,5as,6R,9as,9bs)-3-[(1R)-1,5-Dimethylhexyl]-3A,6-dimethyl-6-(3-oxobutyl)-1,2,3,4,5,5A,8,9,9A,9B-decahydrocyclopenta[A]naphthalen-7-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.349780719 u
Formula C27H46O2
InChI InChI=1S/C27H46O2/c1-18(2)8-7-9-19(3)22-11-12-23-21-10-13-25(29)27(6,16-14-20(4)28)24(21)15-17-26(22,23)5/h18-19,21-24H,7-17H2,1-6H3/t19-,21+,22-,23+,24+,26-,27-/m1/s1
InChIKey IVMZGAITHDXDDK-MHFFPTMQSA-N
Molecular Weight 402.663 g/mol
SMILES [C@@]12([C@]([C@@]3(CCC([C@@]([C@]3(CC2)[H])(CCC(=O)C)C)=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C