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17-ALPHA-ALLYL-ESTRADIOL
SpectraBase Compound ID 4wr30WOrcfd
InChI InChI=1S/C21H28O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,5,7,13,17-19,22-23H,1,4,6,8-12H2,2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey XEKBJRSLNPZRAN-MJCUULBUSA-N
Mol Weight 312.45 g/mol
Molecular Formula C21H28O2
Exact Mass 312.20893 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1SAol1Olrze
Name (8R,9S,13S,14S,17R)-13-methyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Alternate Name(s) (8R,9S,13S,14S,17R)-17-allyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
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Formula C21H28O2
InChI InChI=1S/C21H28O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,5,7,13,17-19,22-23H,1,4,6,8-12H2,2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey XEKBJRSLNPZRAN-MJCUULBUSA-N
Molecular Weight 312.453 g/mol
SMILES Oc1ccc2c(CC[C@]3([C@]4([C@@]([C@](CC4)(O)CC=C)(CC[C@]23[H])C)[H])[H])c1
SPLASH splash10-0006-9020000000-f0bceffd4ee0b33d6d37
Source of Spectrum E1-36-2981-3
Wiley ID 1574695