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Benzenesulfinic acid, 4-methyl-, 6-(3-butynyl)dodecahydro-3a,6-dimethyl-7-oxo-1H-benz[e]inden-3-yl ester, [3S-[3.alpha.(S*),3a.alpha.,5a.beta.,6.beta.,9a.alpha.,9b.beta.]]-
SpectraBase Compound ID Fnm8pCHATIv
InChI InChI=1S/C26H34O3S/c1-5-6-16-25(3)22-15-17-26(4)21(20(22)11-13-23(25)27)12-14-24(26)29-30(28)19-9-7-18(2)8-10-19/h1,7-10,20-22,24H,6,11-17H2,2-4H3/t20-,21-,22-,24-,25-,26-,30?/m1/s1
InChIKey YMKKCAXFLULGGD-HUAIDTEESA-N
Mol Weight 426.6 g/mol
Molecular Formula C26H34O3S
Exact Mass 426.222866 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2BQJTxzemGs
Name Benzenesulfinic acid, 4-methyl-, 6-(3-butynyl)dodecahydro-3a,6-dimethyl-7-oxo-1H-benz[e]inden-3-yl ester, [3S-[3.alpha.(S*),3a.alpha.,5a.beta.,6.beta.,9a.alpha.,9b.beta.]]-
CAS Registry Number 81917-14-8
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H34O3S
InChI InChI=1S/C26H34O3S/c1-5-6-16-25(3)22-15-17-26(4)21(20(22)11-13-23(25)27)12-14-24(26)29-30(28)19-9-7-18(2)8-10-19/h1,7-10,20-22,24H,6,11-17H2,2-4H3/t20-,21-,22-,24-,25-,26-,30?/m1/s1
InChIKey YMKKCAXFLULGGD-HUAIDTEESA-N
Molecular Weight 426.615 g/mol
SMILES [C@]12([C@@]([C@]3(CCC([C@@]([C@@]3(CC2)[H])(CCC#C)C)=O)[H])(CC[C@]1(O[S@](c1ccc(cc1)C)=O)[H])[H])C
SPLASH splash10-00di-0091000000-25f9d9d74af7a7deceb7
Source of Spectrum KC-1982-515-0
Synonyms (3R,3aR,5aR,6R,9aR,9bR)-6-(3-butynyl)-3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalen-3-yl 4-methylbenzenesulfinate 17.beta.-toluene-p-sulphinyl-4,5-secoandrost-3-yn-5-one
Wiley ID 1380038