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(10S)-4,5-Seco-4-cyano-5-oxa-3-cholesten-6-one

View entire compound with spectra: 1 MS (GC)

(10S)-4,5-Seco-4-cyano-5-oxa-3-cholesten-6-one
SpectraBase Compound ID 6c7dJnTXfPg
InChI InChI=1S/C27H43NO2/c1-19(2)10-9-11-20(3)22-12-13-23-21-18-25(29)30-27(5,15-7-6-8-17-28)24(21)14-16-26(22,23)4/h6,8,19-24H,7,9-16,18H2,1-5H3/b8-6+/t20-,21+,22-,23+,24+,26-,27+/m1/s1
InChIKey PIKMPFHAGPWQAM-XWXIOYARSA-N
Mol Weight 413.6 g/mol
Molecular Formula C27H43NO2
Exact Mass 413.32938 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GI4yruz5iCs
Name (10S)-4,5-Seco-4-cyano-5-oxa-3-cholesten-6-one
Alternate Name(s) (2E)-5-{(4S,4aS,6aR,7R,9aS,9bS)-7-[(1R)-1,5-dimethylhexyl]-4,6a-dimethyl-2-oxododecahydroindeno[5,4-c]pyran-4-yl}-2-pentenenitrile
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H43NO2
InChI InChI=1S/C27H43NO2/c1-19(2)10-9-11-20(3)22-12-13-23-21-18-25(29)30-27(5,15-7-6-8-17-28)24(21)14-16-26(22,23)4/h6,8,19-24H,7,9-16,18H2,1-5H3/b8-6+/t20-,21+,22-,23+,24+,26-,27+/m1/s1
InChIKey PIKMPFHAGPWQAM-XWXIOYARSA-N
Molecular Weight 413.646 g/mol
SMILES [C@@]12([C@]([C@@]3(CC(=O)O[C@]([C@]3(CC2)[H])(CC\C=C\C#N)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C
SPLASH splash10-000i-0928500000-03650ad2873f6998e2d9
Source of Spectrum F2-44-844-8
Wiley ID 1639149