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(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

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

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SpectraBase Compound ID HAEXesjLsWS
InChI InChI=1S/C29H47F/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey OXJJCQXGYPOSAN-PHZDYDNGSA-N
Mol Weight 414.7 g/mol
Molecular Formula C29H47F
Exact Mass 414.36618 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A9izW7qsaIW
Name (3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-Ethyl-1,5-dimethyl-hex-2-enyl]-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthrene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 414.366179676 u
Formula C29H47F
InChI InChI=1S/C29H47F/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey OXJJCQXGYPOSAN-PHZDYDNGSA-N
Molecular Weight 414.693 g/mol
SMILES [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](F)(C4)[H])C)[H])(CC[C@@]1([C@@](\C=C\[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C