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17.alpha.-(8'-(Bromoacetoxy)octyn-1'-yl)estra-1,3,5(10)-trien-3,17.beta.-diol

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17.alpha.-(8'-(Bromoacetoxy)octyn-1'-yl)estra-1,3,5(10)-trien-3,17.beta.-diol
SpectraBase Compound ID Gc0KYHFXTFC
InChI InChI=1S/C28H37BrO4/c1-27-15-12-23-22-11-9-21(30)18-20(22)8-10-24(23)25(27)13-16-28(27,32)14-6-4-2-3-5-7-17-33-26(31)19-29/h9,11,18,23-25,30,32H,2-5,7-8,10,12-13,15-17,19H2,1H3/t23?,24?,25?,27?,28-/m0/s1
InChIKey BGCJWPRTWVZIPU-DWQQMIMISA-N
Mol Weight 517.5 g/mol
Molecular Formula C28H37BrO4
Exact Mass 516.187523 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5Lm6gGlm3VX
Name 17.alpha.-(8'-(Bromoacetoxy)octyn-1'-yl)estra-1,3,5(10)-trien-3,17.beta.-diol
Alternate Name(s) 2-Bromoacetic acid 8-[(17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oct-7-ynyl ester 8-[(17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-17-yl]-7-octynyl bromoacetate 8-[(17S)-13-methyl-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oct-7-ynyl 2-bromanylethanoate 8-[(17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oct-7-ynyl 2-bromoacetate
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Formula C28H37BrO4
InChI InChI=1S/C28H37BrO4/c1-27-15-12-23-22-11-9-21(30)18-20(22)8-10-24(23)25(27)13-16-28(27,32)14-6-4-2-3-5-7-17-33-26(31)19-29/h9,11,18,23-25,30,32H,2-5,7-8,10,12-13,15-17,19H2,1H3/t23?,24?,25?,27?,28-/m0/s1
InChIKey BGCJWPRTWVZIPU-DWQQMIMISA-N
Molecular Weight 517.504 g/mol
SMILES Oc1ccc2c(CCC3C4C([C@@](CC4)(C#CCCCCCCOC(=O)CBr)O)(CCC23)C)c1
SPLASH splash10-03di-0900100000-7c156c33bf7a8b9a65bd
Source of Spectrum E1-36-2982-16
Wiley ID 1574684