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(3S,5S,6S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

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

(3S,5S,6S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SpectraBase Compound ID B909lXiE4Ah
InChI InChI=1S/C27H47FO2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-26(19,20)4)27(5)13-11-18(29)15-22(27)25(30)24(23)28/h16-25,29-30H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1
InChIKey GSNCRWKKRVKOAS-CLZXISQTSA-N
Mol Weight 422.7 g/mol
Molecular Formula C27H47FO2
Exact Mass 422.356009 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8PREmEkjoj5
Name (3S,5S,6S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-7-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene-3,6-diol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 422.356008914 u
Formula C27H47FO2
InChI InChI=1S/C27H47FO2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-26(19,20)4)27(5)13-11-18(29)15-22(27)25(30)24(23)28/h16-25,29-30H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1
InChIKey GSNCRWKKRVKOAS-CLZXISQTSA-N
Molecular Weight 422.669 g/mol
SMILES [C@]1(CC[C@]2([C@](C1)([C@@]([C@]([C@]1([C@@]3(CC[C@]([C@@](CCCC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])(F)[H])(O)[H])[H])C)(O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.874894