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

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(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-fluoro-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SpectraBase Compound ID B7XDD6LWjdU
InChI InChI=1S/C29H47FO2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)32-31/h8-9,17-20,22-27,31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
InChIKey QAENGRWNUQWUIK-KQASBSEXSA-N
Mol Weight 446.7 g/mol
Molecular Formula C29H47FO2
Exact Mass 446.356009 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C8zd2DiHF7t
Name (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-Ethyl-1,5-dimethyl-hex-2-enyl]-3-fluoro-7-hydroperoxy-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 446.356008914 u
Formula C29H47FO2
InChI InChI=1S/C29H47FO2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)32-31/h8-9,17-20,22-27,31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
InChIKey QAENGRWNUQWUIK-KQASBSEXSA-N
Molecular Weight 446.691 g/mol
SMILES [C@@]12([C@]([C@@]3([C@@](C=C4[C@@]([C@]3(CC2)[H])(CC[C@](F)(C4)[H])C)(OO)[H])[H])(CC[C@@]1([C@@](\C=C\[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C